1-(4-chloro-3-methylphenyl)-N-propylheptan-1-amine

C17H28ClN — CID 115833499

IUPAC1-(4-chloro-3-methylphenyl)-N-propylheptan-1-amine
SMILESCCCCCCC(NCCC)c1ccc(Cl)c(C)c1
InChIInChI=1S/C17H28ClN/c1-4-6-7-8-9-17(19-12-5-2)15-10-11-16(18)14(3)13-15/h10-11,13,17,19H,4-9,12H2,1-3H3
InChIKeyOYNZNWSHOYKLNI-UHFFFAOYSA-N
MW281.87 g/mol
LogP5.66
Rot. Bonds9

About 1-(4-chloro-3-methylphenyl)-N-propylheptan-1-amine

1-(4-chloro-3-methylphenyl)-N-propylheptan-1-amine (PubChem CID 115833499) has the molecular formula C17H28ClN and a molecular weight of 281.87 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)-N-propylheptan-1-amine.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenyl)-N-propylheptan-1-amine
PubChem CID115833499
Molecular FormulaC17H28ClN
Molecular Weight281.87 g/mol
Exact Mass281.19
IUPAC Name1-(4-chloro-3-methylphenyl)-N-propylheptan-1-amine
SMILESCCCCCCC(NCCC)c1ccc(Cl)c(C)c1
InChIInChI=1S/C17H28ClN/c1-4-6-7-8-9-17(19-12-5-2)15-10-11-16(18)14(3)13-15/h10-11,13,17,19H,4-9,12H2,1-3H3
InChIKeyOYNZNWSHOYKLNI-UHFFFAOYSA-N
XLogP5.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.87
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-3-methylphenyl)-N-ethyloctan-1-amine
CID 115832279
1-(4-chloro-3-methylphenyl)-4-methoxy-N-propylbutan-1-amine
CID 105054934
1-(4-chloro-3-methylphenyl)-5,5,5-trifluoro-N-propylpentan-1-amine
CID 105024069
1-(4-chloro-3-methylphenyl)-N-propylpent-4-yn-1-amine
CID 115859351
1-(3-chloro-4-iodophenyl)-N-propylnonan-1-amine
CID 103214904
1-(4-chlorophenyl)-N-propyloctan-1-amine
CID 43494757
1-(3-fluoro-4-methylphenyl)-N-propylhexan-1-amine
CID 63413658
1-(4-chloro-3-methylphenyl)-N-methylpentan-1-amine
CID 115832927
1-(3-methoxy-4-methylphenyl)-N-propyloctan-1-amine
CID 115832136
1-(4-chloro-3-methylphenyl)-3-ethyl-N-propylpentan-1-amine
CID 105028203
1-(3-chlorophenyl)-N-propylheptan-1-amine
CID 63412076
1-(3-bromo-4-chlorophenyl)-N-propylpentan-1-amine
CID 115567747

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenyl)-N-propylheptan-1-amine?
The IUPAC name of 1-(4-chloro-3-methylphenyl)-N-propylheptan-1-amine (CID 115833499) is 1-(4-chloro-3-methylphenyl)-N-propylheptan-1-amine.
What is the SMILES notation for 1-(4-chloro-3-methylphenyl)-N-propylheptan-1-amine?
The canonical SMILES for 1-(4-chloro-3-methylphenyl)-N-propylheptan-1-amine is CCCCCCC(NCCC)c1ccc(Cl)c(C)c1.
What is the InChIKey of 1-(4-chloro-3-methylphenyl)-N-propylheptan-1-amine?
The InChIKey is OYNZNWSHOYKLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN/c1-4-6-7-8-9-17(19-12-5-2)15-10-11-16(18)14(3)13-15/h10-11,13,17,19H,4-9,12H2,1-3H3.
What are the key properties of 1-(4-chloro-3-methylphenyl)-N-propylheptan-1-amine?
1-(4-chloro-3-methylphenyl)-N-propylheptan-1-amine has a molecular weight of 281.87 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenyl)-N-propylheptan-1-amine is sourced from PubChem (CID 115833499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).