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

C14H22ClN — CID 107155964

IUPAC2-chloro-4-methyl-N-[(2-methylphenyl)methyl]pentan-1-amine
SMILESCc1ccccc1CNCC(Cl)CC(C)C
InChIInChI=1S/C14H22ClN/c1-11(2)8-14(15)10-16-9-13-7-5-4-6-12(13)3/h4-7,11,14,16H,8-10H2,1-3H3
InChIKeyKKBUFBBBDFSUTM-UHFFFAOYSA-N
MW239.79 g/mol
LogP3.74
Rot. Bonds6

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

2-chloro-4-methyl-N-[(2-methylphenyl)methyl]pentan-1-amine (PubChem CID 107155964) has the molecular formula C14H22ClN and a molecular weight of 239.79 g/mol. Its IUPAC name is 2-chloro-4-methyl-N-[(2-methylphenyl)methyl]pentan-1-amine.

Molecular Properties

Compound Name2-chloro-4-methyl-N-[(2-methylphenyl)methyl]pentan-1-amine
PubChem CID107155964
Molecular FormulaC14H22ClN
Molecular Weight239.79 g/mol
Exact Mass239.14
IUPAC Name2-chloro-4-methyl-N-[(2-methylphenyl)methyl]pentan-1-amine
SMILESCc1ccccc1CNCC(Cl)CC(C)C
InChIInChI=1S/C14H22ClN/c1-11(2)8-14(15)10-16-9-13-7-5-4-6-12(13)3/h4-7,11,14,16H,8-10H2,1-3H3
InChIKeyKKBUFBBBDFSUTM-UHFFFAOYSA-N
XLogP3.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.79
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-methylpentan-1-amine
CID 107310114
1-(2-chloro-4-methylpentyl)-2-methylbenzene
CID 63544752
1-[(2-methylphenyl)methylamino]propan-2-ol;hydrochloride
CID 17293836
2-methyl-N-[(2-methylphenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 63981721
N-[(2-bromo-3-fluorophenyl)methyl]-2-chloro-4-methylpentan-1-amine
CID 107155929
N-(2-chloro-4-methylpentyl)-2-methylbenzamide
CID 107157210
3-methyl-1-[(2-methylphenyl)methylamino]pentan-2-ol
CID 111118989
2-[[(2-hydroxy-4-methylpentyl)amino]methyl]phenol;hydrochloride
CID 115603201
methyl 2-methyl-3-[(2-methylphenyl)methylamino]propanoate
CID 60649455
N'-hydroxy-2-methyl-3-[(2-methylphenyl)methylamino]propanimidamide
CID 77028415
2-[(2-methylphenyl)methylamino]-N-(2-methylpropyl)acetamide
CID 60695447
3-chloro-4-methoxy-N-[(2-methylphenyl)methyl]butan-1-amine
CID 106242611

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-N-[(2-methylphenyl)methyl]pentan-1-amine?
The IUPAC name of 2-chloro-4-methyl-N-[(2-methylphenyl)methyl]pentan-1-amine (CID 107155964) is 2-chloro-4-methyl-N-[(2-methylphenyl)methyl]pentan-1-amine.
What is the SMILES notation for 2-chloro-4-methyl-N-[(2-methylphenyl)methyl]pentan-1-amine?
The canonical SMILES for 2-chloro-4-methyl-N-[(2-methylphenyl)methyl]pentan-1-amine is Cc1ccccc1CNCC(Cl)CC(C)C.
What is the InChIKey of 2-chloro-4-methyl-N-[(2-methylphenyl)methyl]pentan-1-amine?
The InChIKey is KKBUFBBBDFSUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN/c1-11(2)8-14(15)10-16-9-13-7-5-4-6-12(13)3/h4-7,11,14,16H,8-10H2,1-3H3.
What are the key properties of 2-chloro-4-methyl-N-[(2-methylphenyl)methyl]pentan-1-amine?
2-chloro-4-methyl-N-[(2-methylphenyl)methyl]pentan-1-amine has a molecular weight of 239.79 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-N-[(2-methylphenyl)methyl]pentan-1-amine is sourced from PubChem (CID 107155964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).