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

C19H30ClN — CID 106870972

IUPACN-[[2-[(2-chloro-4-methylphenyl)methyl]cycloheptyl]methyl]propan-1-amine
SMILESCCCNCC1CCCCCC1Cc1ccc(C)cc1Cl
InChIInChI=1S/C19H30ClN/c1-3-11-21-14-18-8-6-4-5-7-16(18)13-17-10-9-15(2)12-19(17)20/h9-10,12,16,18,21H,3-8,11,13-14H2,1-2H3
InChIKeyJWCGSNFBPSCPCY-UHFFFAOYSA-N
MW307.91 g/mol
LogP5.39
Rot. Bonds6

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

N-[[2-[(2-chloro-4-methylphenyl)methyl]cycloheptyl]methyl]propan-1-amine (PubChem CID 106870972) has the molecular formula C19H30ClN and a molecular weight of 307.91 g/mol. Its IUPAC name is N-[[2-[(2-chloro-4-methylphenyl)methyl]cycloheptyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(2-chloro-4-methylphenyl)methyl]cycloheptyl]methyl]propan-1-amine
PubChem CID106870972
Molecular FormulaC19H30ClN
Molecular Weight307.91 g/mol
Exact Mass307.21
IUPAC NameN-[[2-[(2-chloro-4-methylphenyl)methyl]cycloheptyl]methyl]propan-1-amine
SMILESCCCNCC1CCCCCC1Cc1ccc(C)cc1Cl
InChIInChI=1S/C19H30ClN/c1-3-11-21-14-18-8-6-4-5-7-16(18)13-17-10-9-15(2)12-19(17)20/h9-10,12,16,18,21H,3-8,11,13-14H2,1-2H3
InChIKeyJWCGSNFBPSCPCY-UHFFFAOYSA-N
XLogP5.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.91
LogP ≤ 55.39
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-[[2-[(2,4-dichlorophenyl)methyl]cycloheptyl]methyl]propan-1-amine
CID 81033102
N-[[2-[(2-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 81028015
N-[[2-[(2-methoxy-5-methylphenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 81026863
N-[[2-[(5-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 103051816
N-[[2-[(3-chloro-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine
CID 102864466
N-[[2-[(2,4-dichlorophenyl)methyl]cyclohexyl]methyl]ethanamine
CID 81028134
N-[[2-[(2-chloro-5-fluorophenyl)methyl]cyclopentyl]methyl]propan-1-amine
CID 102621837
N-[[2-[(3-chloro-4-pyridinyl)methyl]cyclopentyl]methyl]propan-1-amine
CID 81034036
N-[[2-[(2,6-dichlorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 81027643
[2-[(2-chloro-4-methylphenyl)methyl]cyclopentyl]methanamine
CID 106870924
N-[[2-[(5-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine
CID 81034707
N-[[2-[(2,4,6-trimethylphenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 81027836

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-chloro-4-methylphenyl)methyl]cycloheptyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(2-chloro-4-methylphenyl)methyl]cycloheptyl]methyl]propan-1-amine (CID 106870972) is N-[[2-[(2-chloro-4-methylphenyl)methyl]cycloheptyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(2-chloro-4-methylphenyl)methyl]cycloheptyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(2-chloro-4-methylphenyl)methyl]cycloheptyl]methyl]propan-1-amine is CCCNCC1CCCCCC1Cc1ccc(C)cc1Cl.
What is the InChIKey of N-[[2-[(2-chloro-4-methylphenyl)methyl]cycloheptyl]methyl]propan-1-amine?
The InChIKey is JWCGSNFBPSCPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN/c1-3-11-21-14-18-8-6-4-5-7-16(18)13-17-10-9-15(2)12-19(17)20/h9-10,12,16,18,21H,3-8,11,13-14H2,1-2H3.
What are the key properties of N-[[2-[(2-chloro-4-methylphenyl)methyl]cycloheptyl]methyl]propan-1-amine?
N-[[2-[(2-chloro-4-methylphenyl)methyl]cycloheptyl]methyl]propan-1-amine has a molecular weight of 307.91 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-chloro-4-methylphenyl)methyl]cycloheptyl]methyl]propan-1-amine is sourced from PubChem (CID 106870972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).