1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,2-di(propan-2-yl)benzene;1,3-di(propan-2-yl)benzene;1-ethyl-2-propan-2-ylbenzene;2-fluoro-1-methyl-3-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;N,N,2-trimethyl-4-propan-2-ylaniline

C109H156ClFN2O3 — CID 159515895

IUPAC1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,2-di(propan-2-yl)benzene;1,3-di(propan-2-yl)benzene;1-ethyl-2-propan-2-ylbenzene;2-fluoro-1-methyl-3-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;N,N,2-trimethyl-4-propan-2-ylaniline
SMILESCC(C)c1ccc2c(c1)OCCO2.CC(C)c1cccc(C(C)C)c1.CC(C)c1cccc(Cl)c1.CC(C)c1cccc(N(C)C)c1.CC(C)c1ccccc1C(C)C.CCc1ccccc1C(C)C.COc1ccc(C(C)C)cc1C.Cc1cc(C(C)C)ccc1N(C)C.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1F
InChIInChI=1S/C12H19N.2C12H18.C11H17N.C11H14O2.C11H16O.C11H16.C10H13F.C10H14.C9H11Cl/c1-9(2)11-6-7-12(13(4)5)10(3)8-11;1-9(2)11-6-5-7-12(8-11)10(3)4;1-9(2)11-7-5-6-8-12(11)10(3)4;1-9(2)10-6-5-7-11(8-10)12(3)4;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-8(2)10-5-6-11(12-4)9(3)7-10;1-4-10-7-5-6-8-11(10)9(2)3;1-7(2)9-6-4-5-8(3)10(9)11;1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-4-3-5-9(10)6-8/h6-9H,1-5H3;2*5-10H,1-4H3;5-9H,1-4H3;3-4,7-8H,5-6H2,1-2H3;5-8H,1-4H3;5-9H,4H2,1-3H3;4-7H,1-3H3;4-8H,1-3H3;3-7H,1-2H3
InChIKeyMBEOVOBDXIMQLD-UHFFFAOYSA-N
MW1596.91 g/mol
LogP32.85
Rot. Bonds16

About 1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,2-di(propan-2-yl)benzene;1,3-di(propan-2-yl)benzene;1-ethyl-2-propan-2-ylbenzene;2-fluoro-1-methyl-3-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;N,N,2-trimethyl-4-propan-2-ylaniline

1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,2-di(propan-2-yl)benzene;1,3-di(propan-2-yl)benzene;1-ethyl-2-propan-2-ylbenzene;2-fluoro-1-methyl-3-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;N,N,2-trimethyl-4-propan-2-ylaniline (PubChem CID 159515895) has the molecular formula C109H156ClFN2O3 and a molecular weight of 1596.91 g/mol. Its IUPAC name is 1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,2-di(propan-2-yl)benzene;1,3-di(propan-2-yl)benzene;1-ethyl-2-propan-2-ylbenzene;2-fluoro-1-methyl-3-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;N,N,2-trimethyl-4-propan-2-ylaniline.

Molecular Properties

Compound Name1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,2-di(propan-2-yl)benzene;1,3-di(propan-2-yl)benzene;1-ethyl-2-propan-2-ylbenzene;2-fluoro-1-methyl-3-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;N,N,2-trimethyl-4-propan-2-ylaniline
PubChem CID159515895
Molecular FormulaC109H156ClFN2O3
Molecular Weight1596.91 g/mol
Exact Mass1595.18
IUPAC Name1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,2-di(propan-2-yl)benzene;1,3-di(propan-2-yl)benzene;1-ethyl-2-propan-2-ylbenzene;2-fluoro-1-methyl-3-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;N,N,2-trimethyl-4-propan-2-ylaniline
SMILESCC(C)c1ccc2c(c1)OCCO2.CC(C)c1cccc(C(C)C)c1.CC(C)c1cccc(Cl)c1.CC(C)c1cccc(N(C)C)c1.CC(C)c1ccccc1C(C)C.CCc1ccccc1C(C)C.COc1ccc(C(C)C)cc1C.Cc1cc(C(C)C)ccc1N(C)C.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1F
InChIInChI=1S/C12H19N.2C12H18.C11H17N.C11H14O2.C11H16O.C11H16.C10H13F.C10H14.C9H11Cl/c1-9(2)11-6-7-12(13(4)5)10(3)8-11;1-9(2)11-6-5-7-12(8-11)10(3)4;1-9(2)11-7-5-6-8-12(11)10(3)4;1-9(2)10-6-5-7-11(8-10)12(3)4;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-8(2)10-5-6-11(12-4)9(3)7-10;1-4-10-7-5-6-8-11(10)9(2)3;1-7(2)9-6-4-5-8(3)10(9)11;1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-4-3-5-9(10)6-8/h6-9H,1-5H3;2*5-10H,1-4H3;5-9H,1-4H3;3-4,7-8H,5-6H2,1-2H3;5-8H,1-4H3;5-9H,4H2,1-3H3;4-7H,1-3H3;4-8H,1-3H3;3-7H,1-2H3
InChIKeyMBEOVOBDXIMQLD-UHFFFAOYSA-N
XLogP32.85
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001596.91
LogP ≤ 532.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,2-di(propan-2-yl)benzene;1,3-di(propan-2-yl)benzene;1-ethyl-2-propan-2-ylbenzene;2-fluoro-1-methyl-3-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;N,N,2-trimethyl-4-propan-2-ylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,2-di(propan-2-yl)benzene;1,3-di(propan-2-yl)benzene;1-ethyl-2-propan-2-ylbenzene;2-fluoro-1-methyl-3-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;N,N,2-trimethyl-4-propan-2-ylaniline?
The IUPAC name of 1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,2-di(propan-2-yl)benzene;1,3-di(propan-2-yl)benzene;1-ethyl-2-propan-2-ylbenzene;2-fluoro-1-methyl-3-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;N,N,2-trimethyl-4-propan-2-ylaniline (CID 159515895) is 1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,2-di(propan-2-yl)benzene;1,3-di(propan-2-yl)benzene;1-ethyl-2-propan-2-ylbenzene;2-fluoro-1-methyl-3-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;N,N,2-trimethyl-4-propan-2-ylaniline.
What is the SMILES notation for 1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,2-di(propan-2-yl)benzene;1,3-di(propan-2-yl)benzene;1-ethyl-2-propan-2-ylbenzene;2-fluoro-1-methyl-3-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;N,N,2-trimethyl-4-propan-2-ylaniline?
The canonical SMILES for 1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,2-di(propan-2-yl)benzene;1,3-di(propan-2-yl)benzene;1-ethyl-2-propan-2-ylbenzene;2-fluoro-1-methyl-3-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;N,N,2-trimethyl-4-propan-2-ylaniline is CC(C)c1ccc2c(c1)OCCO2.CC(C)c1cccc(C(C)C)c1.CC(C)c1cccc(Cl)c1.CC(C)c1cccc(N(C)C)c1.CC(C)c1ccccc1C(C)C.CCc1ccccc1C(C)C.COc1ccc(C(C)C)cc1C.Cc1cc(C(C)C)ccc1N(C)C.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1F.
What is the InChIKey of 1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,2-di(propan-2-yl)benzene;1,3-di(propan-2-yl)benzene;1-ethyl-2-propan-2-ylbenzene;2-fluoro-1-methyl-3-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;N,N,2-trimethyl-4-propan-2-ylaniline?
The InChIKey is MBEOVOBDXIMQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N.2C12H18.C11H17N.C11H14O2.C11H16O.C11H16.C10H13F.C10H14.C9H11Cl/c1-9(2)11-6-7-12(13(4)5)10(3)8-11;1-9(2)11-6-5-7-12(8-11)10(3)4;1-9(2)11-7-5-6-8-12(11)10(3)4;1-9(2)10-6-5-7-11(8-10)12(3)4;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-8(2)10-5-6-11(12-4)9(3)7-10;1-4-10-7-5-6-8-11(10)9(2)3;1-7(2)9-6-4-5-8(3)10(9)11;1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-4-3-5-9(10)6-8/h6-9H,1-5H3;2*5-10H,1-4H3;5-9H,1-4H3;3-4,7-8H,5-6H2,1-2H3;5-8H,1-4H3;5-9H,4H2,1-3H3;4-7H,1-3H3;4-8H,1-3H3;3-7H,1-2H3.
What are the key properties of 1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,2-di(propan-2-yl)benzene;1,3-di(propan-2-yl)benzene;1-ethyl-2-propan-2-ylbenzene;2-fluoro-1-methyl-3-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;N,N,2-trimethyl-4-propan-2-ylaniline?
1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,2-di(propan-2-yl)benzene;1,3-di(propan-2-yl)benzene;1-ethyl-2-propan-2-ylbenzene;2-fluoro-1-methyl-3-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;N,N,2-trimethyl-4-propan-2-ylaniline has a molecular weight of 1596.91 g/mol, XLogP of 32.85, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,2-di(propan-2-yl)benzene;1,3-di(propan-2-yl)benzene;1-ethyl-2-propan-2-ylbenzene;2-fluoro-1-methyl-3-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;N,N,2-trimethyl-4-propan-2-ylaniline is sourced from PubChem (CID 159515895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).