1-methyl-3-propan-2-ylbenzene;2-propan-2-ylaniline;4-propan-2-ylaniline

C28H40N2 — CID 159752223

IUPAC1-methyl-3-propan-2-ylbenzene;2-propan-2-ylaniline;4-propan-2-ylaniline
SMILESCC(C)c1ccc(N)cc1.CC(C)c1ccccc1N.Cc1cccc(C(C)C)c1
InChIInChI=1S/C10H14.2C9H13N/c1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-5-3-4-6-9(8)10/h4-8H,1-3H3;2*3-7H,10H2,1-2H3
InChIKeyNDUGBNJNIPGCIA-UHFFFAOYSA-N
MW404.64 g/mol
LogP7.90
Rot. Bonds3

About 1-methyl-3-propan-2-ylbenzene;2-propan-2-ylaniline;4-propan-2-ylaniline

1-methyl-3-propan-2-ylbenzene;2-propan-2-ylaniline;4-propan-2-ylaniline (PubChem CID 159752223) has the molecular formula C28H40N2 and a molecular weight of 404.64 g/mol. Its IUPAC name is 1-methyl-3-propan-2-ylbenzene;2-propan-2-ylaniline;4-propan-2-ylaniline.

Molecular Properties

Compound Name1-methyl-3-propan-2-ylbenzene;2-propan-2-ylaniline;4-propan-2-ylaniline
PubChem CID159752223
Molecular FormulaC28H40N2
Molecular Weight404.64 g/mol
Exact Mass404.32
IUPAC Name1-methyl-3-propan-2-ylbenzene;2-propan-2-ylaniline;4-propan-2-ylaniline
SMILESCC(C)c1ccc(N)cc1.CC(C)c1ccccc1N.Cc1cccc(C(C)C)c1
InChIInChI=1S/C10H14.2C9H13N/c1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-5-3-4-6-9(8)10/h4-8H,1-3H3;2*3-7H,10H2,1-2H3
InChIKeyNDUGBNJNIPGCIA-UHFFFAOYSA-N
XLogP7.90
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-methyl-3-propan-2-ylbenzene;2-propan-2-ylaniline;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

Related Compounds

2-[amino-(3-methylphenyl)methyl]aniline
CID 118675282
ethane;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene)
CID 158672688
ethane;1-methyl-3-propan-2-ylbenzene
CID 142020139
1,2-dimethyl-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene
CID 158669113
cumene;ethane;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene
CID 158230209
hydrogen peroxide;bis(1-methyl-3-propan-2-ylbenzene)
CID 172708535
benzene;ethane;1-methyl-3-propan-2-ylbenzene
CID 143383161
1-methyl-3-propan-2-ylbenzene;molecular hydrogen;toluene
CID 170971912
2,4-dimethyl-1-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene
CID 158801354
methane;1-methyl-3-propan-2-ylbenzene;prop-1-yne
CID 144521771
1-[chloro-(3-methylphenyl)methyl]-2,4-di(propan-2-yl)benzene
CID 63431573
2,4-dimethylaniline;4-propan-2-ylaniline
CID 158951075

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-propan-2-ylbenzene;2-propan-2-ylaniline;4-propan-2-ylaniline?
The IUPAC name of 1-methyl-3-propan-2-ylbenzene;2-propan-2-ylaniline;4-propan-2-ylaniline (CID 159752223) is 1-methyl-3-propan-2-ylbenzene;2-propan-2-ylaniline;4-propan-2-ylaniline.
What is the SMILES notation for 1-methyl-3-propan-2-ylbenzene;2-propan-2-ylaniline;4-propan-2-ylaniline?
The canonical SMILES for 1-methyl-3-propan-2-ylbenzene;2-propan-2-ylaniline;4-propan-2-ylaniline is CC(C)c1ccc(N)cc1.CC(C)c1ccccc1N.Cc1cccc(C(C)C)c1.
What is the InChIKey of 1-methyl-3-propan-2-ylbenzene;2-propan-2-ylaniline;4-propan-2-ylaniline?
The InChIKey is NDUGBNJNIPGCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.2C9H13N/c1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-5-3-4-6-9(8)10/h4-8H,1-3H3;2*3-7H,10H2,1-2H3.
What are the key properties of 1-methyl-3-propan-2-ylbenzene;2-propan-2-ylaniline;4-propan-2-ylaniline?
1-methyl-3-propan-2-ylbenzene;2-propan-2-ylaniline;4-propan-2-ylaniline has a molecular weight of 404.64 g/mol, XLogP of 7.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propan-2-ylbenzene;2-propan-2-ylaniline;4-propan-2-ylaniline is sourced from PubChem (CID 159752223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).