N-[(3-chloro-4-methylphenyl)methyl]-4-methylpentan-1-amine

C14H22ClN — CID 106816670

IUPACN-[(3-chloro-4-methylphenyl)methyl]-4-methylpentan-1-amine
SMILESCc1ccc(CNCCCC(C)C)cc1Cl
InChIInChI=1S/C14H22ClN/c1-11(2)5-4-8-16-10-13-7-6-12(3)14(15)9-13/h6-7,9,11,16H,4-5,8,10H2,1-3H3
InChIKeyVXFJDMLEAFYRSM-UHFFFAOYSA-N
MW239.79 g/mol
LogP4.17
Rot. Bonds6

About N-[(3-chloro-4-methylphenyl)methyl]-4-methylpentan-1-amine

N-[(3-chloro-4-methylphenyl)methyl]-4-methylpentan-1-amine (PubChem CID 106816670) has the molecular formula C14H22ClN and a molecular weight of 239.79 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)methyl]-4-methylpentan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)methyl]-4-methylpentan-1-amine
PubChem CID106816670
Molecular FormulaC14H22ClN
Molecular Weight239.79 g/mol
Exact Mass239.14
IUPAC NameN-[(3-chloro-4-methylphenyl)methyl]-4-methylpentan-1-amine
SMILESCc1ccc(CNCCCC(C)C)cc1Cl
InChIInChI=1S/C14H22ClN/c1-11(2)5-4-8-16-10-13-7-6-12(3)14(15)9-13/h6-7,9,11,16H,4-5,8,10H2,1-3H3
InChIKeyVXFJDMLEAFYRSM-UHFFFAOYSA-N
XLogP4.17
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 ≤ 54.17
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

5-[(3-chloro-4-methylphenyl)methylamino]-2-methylpentan-1-ol
CID 106833862
N-[(3-chloro-4-methylphenyl)methyl]-4-propan-2-yloxybutan-1-amine
CID 106833872
N-[(3,4-dichlorophenyl)methyl]-3-methylbutan-1-amine
CID 17206875
N-[(3-chloro-4-methylphenyl)methyl]-3-propoxypropan-1-amine
CID 106817046
N-[(3-chloro-4-methylphenyl)methyl]-2,2,3-trimethylbutan-1-amine
CID 114099433
N-[(3,5-dichlorophenyl)methyl]-5-methylhexan-1-amine
CID 113287343
N-[(3-chloro-4-methylphenyl)methyl]prop-2-yn-1-amine
CID 106815995
1-(4-bromophenyl)-N-[(3-chloro-4-methylphenyl)methyl]methanamine
CID 106816098
N-[(2,5-dichlorophenyl)methyl]-4-methylpentan-1-amine
CID 65316170
N-[(3-chloro-4-methylphenyl)methyl]-2-ethylsulfonylethanamine
CID 106833820
3-[(4-methylpentylamino)methyl]phenol
CID 60744251
N-[(3-chloro-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 106816117

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-4-methylpentan-1-amine?
The IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-4-methylpentan-1-amine (CID 106816670) is N-[(3-chloro-4-methylphenyl)methyl]-4-methylpentan-1-amine.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)methyl]-4-methylpentan-1-amine?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)methyl]-4-methylpentan-1-amine is Cc1ccc(CNCCCC(C)C)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)methyl]-4-methylpentan-1-amine?
The InChIKey is VXFJDMLEAFYRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN/c1-11(2)5-4-8-16-10-13-7-6-12(3)14(15)9-13/h6-7,9,11,16H,4-5,8,10H2,1-3H3.
What are the key properties of N-[(3-chloro-4-methylphenyl)methyl]-4-methylpentan-1-amine?
N-[(3-chloro-4-methylphenyl)methyl]-4-methylpentan-1-amine has a molecular weight of 239.79 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)methyl]-4-methylpentan-1-amine is sourced from PubChem (CID 106816670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).