N-[(4-chlorophenyl)-cyclopropylmethyl]-5-methylhexan-1-amine

C17H26ClN — CID 115324976

IUPACN-[(4-chlorophenyl)-cyclopropylmethyl]-5-methylhexan-1-amine
SMILESCC(C)CCCCNC(c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C17H26ClN/c1-13(2)5-3-4-12-19-17(14-6-7-14)15-8-10-16(18)11-9-15/h8-11,13-14,17,19H,3-7,12H2,1-2H3
InChIKeyMODBYBRGFKKPHP-UHFFFAOYSA-N
MW279.86 g/mol
LogP5.21
Rot. Bonds8

About N-[(4-chlorophenyl)-cyclopropylmethyl]-5-methylhexan-1-amine

N-[(4-chlorophenyl)-cyclopropylmethyl]-5-methylhexan-1-amine (PubChem CID 115324976) has the molecular formula C17H26ClN and a molecular weight of 279.86 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-cyclopropylmethyl]-5-methylhexan-1-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-cyclopropylmethyl]-5-methylhexan-1-amine
PubChem CID115324976
Molecular FormulaC17H26ClN
Molecular Weight279.86 g/mol
Exact Mass279.18
IUPAC NameN-[(4-chlorophenyl)-cyclopropylmethyl]-5-methylhexan-1-amine
SMILESCC(C)CCCCNC(c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C17H26ClN/c1-13(2)5-3-4-12-19-17(14-6-7-14)15-8-10-16(18)11-9-15/h8-11,13-14,17,19H,3-7,12H2,1-2H3
InChIKeyMODBYBRGFKKPHP-UHFFFAOYSA-N
XLogP5.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.86
LogP ≤ 55.21
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

N-[cyclopropyl-(4-methylphenyl)methyl]-7-methyloctan-1-amine
CID 43771308
N-[cyclopropyl(phenyl)methyl]-7-methyloctan-1-amine
CID 63421172
N-[(4-chlorophenyl)-(4-propan-2-ylcyclohexyl)methyl]propan-1-amine
CID 65424593
N-[(4-chlorophenyl)-cyclopropylmethyl]-3-methylsulfinylpropan-1-amine
CID 115898470
1-[[(4-chlorophenyl)-cyclopropylmethyl]amino]pentan-3-ol
CID 115898611
N-[(4-chlorophenyl)-cyclopropylmethyl]-N',N'-diethylethane-1,2-diamine
CID 43761796
N-[(4-chlorophenyl)-cyclopropylmethyl]-2-cyclopentylethanamine
CID 63450392
1-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-1-cyclopropylmethanamine
CID 43221853
2-[[(S)-(4-chlorophenyl)-cyclobutylmethyl]amino]ethanol
CID 97333995
5-[[cyclopropyl-(4-methylphenyl)methyl]amino]pentan-2-ol
CID 107270210
2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-N-methylacetamide
CID 43226371
N-[(4-chlorophenyl)-cyclopropylmethyl]hexan-2-amine
CID 63477442

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-cyclopropylmethyl]-5-methylhexan-1-amine?
The IUPAC name of N-[(4-chlorophenyl)-cyclopropylmethyl]-5-methylhexan-1-amine (CID 115324976) is N-[(4-chlorophenyl)-cyclopropylmethyl]-5-methylhexan-1-amine.
What is the SMILES notation for N-[(4-chlorophenyl)-cyclopropylmethyl]-5-methylhexan-1-amine?
The canonical SMILES for N-[(4-chlorophenyl)-cyclopropylmethyl]-5-methylhexan-1-amine is CC(C)CCCCNC(c1ccc(Cl)cc1)C1CC1.
What is the InChIKey of N-[(4-chlorophenyl)-cyclopropylmethyl]-5-methylhexan-1-amine?
The InChIKey is MODBYBRGFKKPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN/c1-13(2)5-3-4-12-19-17(14-6-7-14)15-8-10-16(18)11-9-15/h8-11,13-14,17,19H,3-7,12H2,1-2H3.
What are the key properties of N-[(4-chlorophenyl)-cyclopropylmethyl]-5-methylhexan-1-amine?
N-[(4-chlorophenyl)-cyclopropylmethyl]-5-methylhexan-1-amine has a molecular weight of 279.86 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-cyclopropylmethyl]-5-methylhexan-1-amine is sourced from PubChem (CID 115324976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).