3-N-[1-(4-chlorophenyl)ethyl]-3-N,4,4-trimethylpentane-2,3-diamine

C16H27ClN2 — CID 55139687

IUPAC3-N-[1-(4-chlorophenyl)ethyl]-3-N,4,4-trimethylpentane-2,3-diamine
SMILESCC(N)C(N(C)C(C)c1ccc(Cl)cc1)C(C)(C)C
InChIInChI=1S/C16H27ClN2/c1-11(18)15(16(3,4)5)19(6)12(2)13-7-9-14(17)10-8-13/h7-12,15H,18H2,1-6H3
InChIKeyARDTVZADRIDQCL-UHFFFAOYSA-N
MW282.86 g/mol
LogP4.09
Rot. Bonds4

About 3-N-[1-(4-chlorophenyl)ethyl]-3-N,4,4-trimethylpentane-2,3-diamine

3-N-[1-(4-chlorophenyl)ethyl]-3-N,4,4-trimethylpentane-2,3-diamine (PubChem CID 55139687) has the molecular formula C16H27ClN2 and a molecular weight of 282.86 g/mol. Its IUPAC name is 3-N-[1-(4-chlorophenyl)ethyl]-3-N,4,4-trimethylpentane-2,3-diamine.

Molecular Properties

Compound Name3-N-[1-(4-chlorophenyl)ethyl]-3-N,4,4-trimethylpentane-2,3-diamine
PubChem CID55139687
Molecular FormulaC16H27ClN2
Molecular Weight282.86 g/mol
Exact Mass282.19
IUPAC Name3-N-[1-(4-chlorophenyl)ethyl]-3-N,4,4-trimethylpentane-2,3-diamine
SMILESCC(N)C(N(C)C(C)c1ccc(Cl)cc1)C(C)(C)C
InChIInChI=1S/C16H27ClN2/c1-11(18)15(16(3,4)5)19(6)12(2)13-7-9-14(17)10-8-13/h7-12,15H,18H2,1-6H3
InChIKeyARDTVZADRIDQCL-UHFFFAOYSA-N
XLogP4.09
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.86
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-N-[1-(2-fluorophenyl)ethyl]-3-N,4,4-trimethylpentane-2,3-diamine
CID 62979298
N-[1-(4-chlorophenyl)ethyl]-N-methylpropan-2-amine
CID 101225058
(2R)-2-amino-N-[1-(4-chlorophenyl)ethyl]-N,3,3-trimethylbutanamide
CID 103929186
1-(4-bromothiophen-2-yl)-1-N-[1-(4-chlorophenyl)ethyl]-1-N-methylpropane-1,2-diamine
CID 62979992
2-N-[1-(4-chlorophenyl)ethyl]-1-N,2-N-dimethylpropane-1,2-diamine
CID 62984553
1-[1-(4-chlorophenyl)ethyl-methylamino]-4,4-dimethylpentan-3-ol
CID 55142601
2-N-[1-(4-chlorophenyl)ethyl]-1-N,2-N,3-trimethylbutane-1,2-diamine
CID 62984913
N'-[1-(4-chlorophenyl)ethyl]-N'-methylpropane-1,3-diamine
CID 62980472
1-(4-chlorophenyl)-3,3-dimethylbutane-1,2-diamine
CID 69494037
2-N-[1-(4-chlorophenyl)ethyl]-2-N-methyl-1-N-pentan-3-ylpropane-1,2-diamine
CID 63501755
N'-[1-(4-chlorophenyl)ethyl]-N'-methyl-1-(4-methylphenyl)ethane-1,2-diamine
CID 106313080
N-[1-(4-chlorophenyl)ethyl]-N,2,2-trimethylbutane-1,4-diamine
CID 114285473

Frequently Asked Questions

What is the IUPAC name of 3-N-[1-(4-chlorophenyl)ethyl]-3-N,4,4-trimethylpentane-2,3-diamine?
The IUPAC name of 3-N-[1-(4-chlorophenyl)ethyl]-3-N,4,4-trimethylpentane-2,3-diamine (CID 55139687) is 3-N-[1-(4-chlorophenyl)ethyl]-3-N,4,4-trimethylpentane-2,3-diamine.
What is the SMILES notation for 3-N-[1-(4-chlorophenyl)ethyl]-3-N,4,4-trimethylpentane-2,3-diamine?
The canonical SMILES for 3-N-[1-(4-chlorophenyl)ethyl]-3-N,4,4-trimethylpentane-2,3-diamine is CC(N)C(N(C)C(C)c1ccc(Cl)cc1)C(C)(C)C.
What is the InChIKey of 3-N-[1-(4-chlorophenyl)ethyl]-3-N,4,4-trimethylpentane-2,3-diamine?
The InChIKey is ARDTVZADRIDQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2/c1-11(18)15(16(3,4)5)19(6)12(2)13-7-9-14(17)10-8-13/h7-12,15H,18H2,1-6H3.
What are the key properties of 3-N-[1-(4-chlorophenyl)ethyl]-3-N,4,4-trimethylpentane-2,3-diamine?
3-N-[1-(4-chlorophenyl)ethyl]-3-N,4,4-trimethylpentane-2,3-diamine has a molecular weight of 282.86 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[1-(4-chlorophenyl)ethyl]-3-N,4,4-trimethylpentane-2,3-diamine is sourced from PubChem (CID 55139687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).