N-[(2-chloro-4-methylphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine

C18H26ClN — CID 106859010

IUPACN-[(2-chloro-4-methylphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCCCC1)c1ccc(C)cc1Cl
InChIInChI=1S/C18H26ClN/c1-3-12-20-18(15-8-6-4-5-7-9-15)16-11-10-14(2)13-17(16)19/h8,10-11,13,18,20H,3-7,9,12H2,1-2H3
InChIKeyQZNMXHIVYHIFSO-UHFFFAOYSA-N
MW291.87 g/mol
LogP5.58
Rot. Bonds5

About N-[(2-chloro-4-methylphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine

N-[(2-chloro-4-methylphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine (PubChem CID 106859010) has the molecular formula C18H26ClN and a molecular weight of 291.87 g/mol. Its IUPAC name is N-[(2-chloro-4-methylphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-4-methylphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
PubChem CID106859010
Molecular FormulaC18H26ClN
Molecular Weight291.87 g/mol
Exact Mass291.18
IUPAC NameN-[(2-chloro-4-methylphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCCCC1)c1ccc(C)cc1Cl
InChIInChI=1S/C18H26ClN/c1-3-12-20-18(15-8-6-4-5-7-9-15)16-11-10-14(2)13-17(16)19/h8,10-11,13,18,20H,3-7,9,12H2,1-2H3
InChIKeyQZNMXHIVYHIFSO-UHFFFAOYSA-N
XLogP5.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.87
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-4-methylphenyl)-1-(cyclohexen-1-yl)-N-methylmethanamine
CID 106859015
N-[(3-chloro-4-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106656180
N-[(4-chlorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106652441
N-[(3-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
CID 81264775
N-[(4-bromo-2-methoxyphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
CID 115368982
N-[[(1E)-cycloocten-1-yl]-(2-methylfuran-3-yl)methyl]propan-1-amine
CID 106654391
N-[(3-chloro-2-pyridinyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106654838
N-[(2-chloro-4-methylphenyl)-(2,4-dichlorophenyl)methyl]propan-1-amine
CID 106861045
N-[cyclopenten-1-yl-(2-methoxy-5-methylphenyl)methyl]propan-1-amine
CID 62505245
N-[(3-bromo-5-chlorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
CID 107947128
N-[[(1E)-cycloocten-1-yl]-(3,5-dibromophenyl)methyl]propan-1-amine
CID 107977973
N-[cyclohexen-1-yl-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 81477478

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-methylphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-chloro-4-methylphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine (CID 106859010) is N-[(2-chloro-4-methylphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-chloro-4-methylphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-chloro-4-methylphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine is CCCNC(C1=CCCCCC1)c1ccc(C)cc1Cl.
What is the InChIKey of N-[(2-chloro-4-methylphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine?
The InChIKey is QZNMXHIVYHIFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN/c1-3-12-20-18(15-8-6-4-5-7-9-15)16-11-10-14(2)13-17(16)19/h8,10-11,13,18,20H,3-7,9,12H2,1-2H3.
What are the key properties of N-[(2-chloro-4-methylphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine?
N-[(2-chloro-4-methylphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine has a molecular weight of 291.87 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-methylphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine is sourced from PubChem (CID 106859010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).