1-(3-chloro-4-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine

C16H26ClN — CID 107560280

IUPAC1-(3-chloro-4-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine
SMILESCCCNC(CC(C)(C)C)c1ccc(C)c(Cl)c1
InChIInChI=1S/C16H26ClN/c1-6-9-18-15(11-16(3,4)5)13-8-7-12(2)14(17)10-13/h7-8,10,15,18H,6,9,11H2,1-5H3
InChIKeySDYVQCHYKIZXER-UHFFFAOYSA-N
MW267.84 g/mol
LogP5.13
Rot. Bonds5

About 1-(3-chloro-4-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine

1-(3-chloro-4-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine (PubChem CID 107560280) has the molecular formula C16H26ClN and a molecular weight of 267.84 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine
PubChem CID107560280
Molecular FormulaC16H26ClN
Molecular Weight267.84 g/mol
Exact Mass267.18
IUPAC Name1-(3-chloro-4-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine
SMILESCCCNC(CC(C)(C)C)c1ccc(C)c(Cl)c1
InChIInChI=1S/C16H26ClN/c1-6-9-18-15(11-16(3,4)5)13-8-7-12(2)14(17)10-13/h7-8,10,15,18H,6,9,11H2,1-5H3
InChIKeySDYVQCHYKIZXER-UHFFFAOYSA-N
XLogP5.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.84
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-fluoro-3-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine
CID 63890244
3,3-dimethyl-1-(3-methylphenyl)-N-propylbutan-1-amine
CID 63889825
N-[1-(3-chloro-4-methylphenyl)-2-phenylethyl]propan-1-amine
CID 63527074
1-(3,4-dichlorophenyl)-4,4-dimethyl-N-propylpentan-1-amine
CID 81492270
1-(3-chloro-4-methylphenyl)-3-propoxy-N-propylpropan-1-amine
CID 107561908
1-(3,4-dimethylphenyl)-N-ethyl-3,3-dimethylbutan-1-amine
CID 43487984
1-(4-ethylphenyl)-3,3-dimethyl-N-propylbutan-1-amine
CID 43496585
N-[1-(3-chloro-4-methylphenyl)-2-(3-chlorophenyl)ethyl]propan-1-amine
CID 63526752
N-[1-(3-chloro-4-methylphenyl)-2-pyridin-3-ylethyl]propan-1-amine
CID 105034419
1-(3-chloro-4-methylphenyl)-N-propyl-3-thiophen-2-ylpropan-1-amine
CID 115860699
N-[1-(3-chloro-4-methylphenyl)-2-(1-methoxycyclobutyl)ethyl]propan-1-amine
CID 107561577
N-[1-(3-chloro-4-methylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 105025227

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine (CID 107560280) is 1-(3-chloro-4-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine is CCCNC(CC(C)(C)C)c1ccc(C)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine?
The InChIKey is SDYVQCHYKIZXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN/c1-6-9-18-15(11-16(3,4)5)13-8-7-12(2)14(17)10-13/h7-8,10,15,18H,6,9,11H2,1-5H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine?
1-(3-chloro-4-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine has a molecular weight of 267.84 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine is sourced from PubChem (CID 107560280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).