1-(3-chlorophenyl)-N'-(3,3-dimethylbutan-2-yl)-N'-methylpropane-1,3-diamine

C16H27ClN2 — CID 62630281

IUPAC1-(3-chlorophenyl)-N'-(3,3-dimethylbutan-2-yl)-N'-methylpropane-1,3-diamine
SMILESCC(N(C)CCC(N)c1cccc(Cl)c1)C(C)(C)C
InChIInChI=1S/C16H27ClN2/c1-12(16(2,3)4)19(5)10-9-15(18)13-7-6-8-14(17)11-13/h6-8,11-12,15H,9-10,18H2,1-5H3
InChIKeyFWVJTJZSVOSUNM-UHFFFAOYSA-N
MW282.86 g/mol
LogP4.10
Rot. Bonds5

About 1-(3-chlorophenyl)-N'-(3,3-dimethylbutan-2-yl)-N'-methylpropane-1,3-diamine

1-(3-chlorophenyl)-N'-(3,3-dimethylbutan-2-yl)-N'-methylpropane-1,3-diamine (PubChem CID 62630281) has the molecular formula C16H27ClN2 and a molecular weight of 282.86 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N'-(3,3-dimethylbutan-2-yl)-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N'-(3,3-dimethylbutan-2-yl)-N'-methylpropane-1,3-diamine
PubChem CID62630281
Molecular FormulaC16H27ClN2
Molecular Weight282.86 g/mol
Exact Mass282.19
IUPAC Name1-(3-chlorophenyl)-N'-(3,3-dimethylbutan-2-yl)-N'-methylpropane-1,3-diamine
SMILESCC(N(C)CCC(N)c1cccc(Cl)c1)C(C)(C)C
InChIInChI=1S/C16H27ClN2/c1-12(16(2,3)4)19(5)10-9-15(18)13-7-6-8-14(17)11-13/h6-8,11-12,15H,9-10,18H2,1-5H3
InChIKeyFWVJTJZSVOSUNM-UHFFFAOYSA-N
XLogP4.10
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.86
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N'-(3,3-dimethylbutan-2-yl)-N'-methyl-1-phenylpropane-1,3-diamine
CID 55090461
1-(3-chlorophenyl)-N'-(3,3-dimethylbutan-2-yl)-N,N'-dimethylpropane-1,3-diamine
CID 62630282
1-(3-chlorophenyl)-N'-(1-cyclopropylethyl)-N'-methylpropane-1,3-diamine
CID 55098457
1-N-[1-(3-chlorophenyl)ethyl]-1-N,4-dimethylpentane-1,3-diamine
CID 81490356
N'-butan-2-yl-1-(3-chlorophenyl)-N'-ethylpropane-1,3-diamine
CID 55098796
1-(3-chlorophenyl)-N'-[1-(dimethylamino)propan-2-yl]-N'-ethylpropane-1,3-diamine
CID 103191368
(1S)-1-(3-chlorophenyl)-4-methylpentan-1-amine;hydrochloride
CID 171219117
1-(3-chlorophenyl)-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine
CID 62625223
4-[[3-amino-3-(3-chlorophenyl)propyl]-methylamino]phenol
CID 62630754
1-(3-chlorophenyl)-N',N'-dimethylethane-1,2-diamine
CID 79093670
1-(3-chlorophenyl)-N'-(2-fluorophenyl)-N'-methylpropane-1,3-diamine
CID 62628937
(1R)-1-(3-chlorophenyl)propane-1,3-diamine;hydrochloride
CID 171199565

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N'-(3,3-dimethylbutan-2-yl)-N'-methylpropane-1,3-diamine?
The IUPAC name of 1-(3-chlorophenyl)-N'-(3,3-dimethylbutan-2-yl)-N'-methylpropane-1,3-diamine (CID 62630281) is 1-(3-chlorophenyl)-N'-(3,3-dimethylbutan-2-yl)-N'-methylpropane-1,3-diamine.
What is the SMILES notation for 1-(3-chlorophenyl)-N'-(3,3-dimethylbutan-2-yl)-N'-methylpropane-1,3-diamine?
The canonical SMILES for 1-(3-chlorophenyl)-N'-(3,3-dimethylbutan-2-yl)-N'-methylpropane-1,3-diamine is CC(N(C)CCC(N)c1cccc(Cl)c1)C(C)(C)C.
What is the InChIKey of 1-(3-chlorophenyl)-N'-(3,3-dimethylbutan-2-yl)-N'-methylpropane-1,3-diamine?
The InChIKey is FWVJTJZSVOSUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2/c1-12(16(2,3)4)19(5)10-9-15(18)13-7-6-8-14(17)11-13/h6-8,11-12,15H,9-10,18H2,1-5H3.
What are the key properties of 1-(3-chlorophenyl)-N'-(3,3-dimethylbutan-2-yl)-N'-methylpropane-1,3-diamine?
1-(3-chlorophenyl)-N'-(3,3-dimethylbutan-2-yl)-N'-methylpropane-1,3-diamine has a molecular weight of 282.86 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N'-(3,3-dimethylbutan-2-yl)-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 62630281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).