1-(3-chloro-2-methylphenyl)-N,3-diethylheptan-1-amine

C18H30ClN — CID 107102078

IUPAC1-(3-chloro-2-methylphenyl)-N,3-diethylheptan-1-amine
SMILESCCCCC(CC)CC(NCC)c1cccc(Cl)c1C
InChIInChI=1S/C18H30ClN/c1-5-8-10-15(6-2)13-18(20-7-3)16-11-9-12-17(19)14(16)4/h9,11-12,15,18,20H,5-8,10,13H2,1-4H3
InChIKeyRVTQENWLJXFIKH-UHFFFAOYSA-N
MW295.90 g/mol
LogP5.91
Rot. Bonds9

About 1-(3-chloro-2-methylphenyl)-N,3-diethylheptan-1-amine

1-(3-chloro-2-methylphenyl)-N,3-diethylheptan-1-amine (PubChem CID 107102078) has the molecular formula C18H30ClN and a molecular weight of 295.90 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-N,3-diethylheptan-1-amine.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-N,3-diethylheptan-1-amine
PubChem CID107102078
Molecular FormulaC18H30ClN
Molecular Weight295.90 g/mol
Exact Mass295.21
IUPAC Name1-(3-chloro-2-methylphenyl)-N,3-diethylheptan-1-amine
SMILESCCCCC(CC)CC(NCC)c1cccc(Cl)c1C
InChIInChI=1S/C18H30ClN/c1-5-8-10-15(6-2)13-18(20-7-3)16-11-9-12-17(19)14(16)4/h9,11-12,15,18,20H,5-8,10,13H2,1-4H3
InChIKeyRVTQENWLJXFIKH-UHFFFAOYSA-N
XLogP5.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.90
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-chloro-2-methylphenyl)-3-ethyl-N-propylpentan-1-amine
CID 107103011
1-(3-chloro-2-methylphenyl)-N-ethylbutan-1-amine
CID 107101962
1-(2,6-difluorophenyl)-N,3-diethylheptan-1-amine
CID 79522095
1-(3-chloro-2-methylphenyl)-N-methylheptan-1-amine
CID 107102165
1-(3-chloro-2-methylphenyl)-N-ethylbut-3-en-1-amine
CID 107102109
1-(1-benzothiophen-3-yl)-N,3-diethylheptan-1-amine
CID 115806692
1-(2-chloro-3-methylphenyl)-N-ethylpentan-1-amine
CID 115832857
1-(3-bromo-2-methylphenyl)-N-ethylpentan-1-amine
CID 115832741
N,3-diethyl-1-(4-iodophenyl)heptan-1-amine
CID 115805946
1-(2,3-dichlorophenyl)-N-ethylheptan-1-amine
CID 115833577
1-(3-chloro-2-methylphenyl)-3-ethylheptan-1-one
CID 107101520
1-(2-bromophenyl)-3-ethyl-N-propylheptan-1-amine
CID 63415307

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-N,3-diethylheptan-1-amine?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-N,3-diethylheptan-1-amine (CID 107102078) is 1-(3-chloro-2-methylphenyl)-N,3-diethylheptan-1-amine.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-N,3-diethylheptan-1-amine?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-N,3-diethylheptan-1-amine is CCCCC(CC)CC(NCC)c1cccc(Cl)c1C.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-N,3-diethylheptan-1-amine?
The InChIKey is RVTQENWLJXFIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClN/c1-5-8-10-15(6-2)13-18(20-7-3)16-11-9-12-17(19)14(16)4/h9,11-12,15,18,20H,5-8,10,13H2,1-4H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)-N,3-diethylheptan-1-amine?
1-(3-chloro-2-methylphenyl)-N,3-diethylheptan-1-amine has a molecular weight of 295.90 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-N,3-diethylheptan-1-amine is sourced from PubChem (CID 107102078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).