1-[4-(chloromethyl)phenyl]-N-[(3-methylphenyl)methyl]methanamine

C16H18ClN — CID 107233003

IUPAC1-[4-(chloromethyl)phenyl]-N-[(3-methylphenyl)methyl]methanamine
SMILESCc1cccc(CNCc2ccc(CCl)cc2)c1
InChIInChI=1S/C16H18ClN/c1-13-3-2-4-16(9-13)12-18-11-15-7-5-14(10-17)6-8-15/h2-9,18H,10-12H2,1H3
InChIKeyLLPKFMCXYQPUGN-UHFFFAOYSA-N
MW259.78 g/mol
LogP4.02
Rot. Bonds5

About 1-[4-(chloromethyl)phenyl]-N-[(3-methylphenyl)methyl]methanamine

1-[4-(chloromethyl)phenyl]-N-[(3-methylphenyl)methyl]methanamine (PubChem CID 107233003) has the molecular formula C16H18ClN and a molecular weight of 259.78 g/mol. Its IUPAC name is 1-[4-(chloromethyl)phenyl]-N-[(3-methylphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-[4-(chloromethyl)phenyl]-N-[(3-methylphenyl)methyl]methanamine
PubChem CID107233003
Molecular FormulaC16H18ClN
Molecular Weight259.78 g/mol
Exact Mass259.11
IUPAC Name1-[4-(chloromethyl)phenyl]-N-[(3-methylphenyl)methyl]methanamine
SMILESCc1cccc(CNCc2ccc(CCl)cc2)c1
InChIInChI=1S/C16H18ClN/c1-13-3-2-4-16(9-13)12-18-11-15-7-5-14(10-17)6-8-15/h2-9,18H,10-12H2,1H3
InChIKeyLLPKFMCXYQPUGN-UHFFFAOYSA-N
XLogP4.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 54.02
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

1-(3-chlorophenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 28664098
N-[(3-methylphenyl)methyl]-1-(4-propan-2-ylphenyl)methanamine
CID 29282807
N-[(3-methylphenyl)methyl]-1-quinoxalin-6-ylmethanamine
CID 46344501
6-chloro-N-[(3-methylphenyl)methyl]hexan-1-amine
CID 107845610
1-(2-chloro-4-methylphenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 106862383
1-[3-(chloromethyl)phenyl]-N-[(2-methoxy-5-methylphenyl)methyl]methanamine
CID 65024708
2-(3-methylphenyl)-N-[(3-methylphenyl)methyl]ethanamine
CID 55062468
2,6-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]phenol
CID 28889201
1-(4-methoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine;oxalic acid
CID 17367818
N-[(3-methylphenyl)methyl]-1-(4-pyrazol-1-ylphenyl)methanamine
CID 43768777
4-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]butan-1-amine
CID 106140086
1-(4-chloro-3-nitrophenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 115280467

Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)phenyl]-N-[(3-methylphenyl)methyl]methanamine?
The IUPAC name of 1-[4-(chloromethyl)phenyl]-N-[(3-methylphenyl)methyl]methanamine (CID 107233003) is 1-[4-(chloromethyl)phenyl]-N-[(3-methylphenyl)methyl]methanamine.
What is the SMILES notation for 1-[4-(chloromethyl)phenyl]-N-[(3-methylphenyl)methyl]methanamine?
The canonical SMILES for 1-[4-(chloromethyl)phenyl]-N-[(3-methylphenyl)methyl]methanamine is Cc1cccc(CNCc2ccc(CCl)cc2)c1.
What is the InChIKey of 1-[4-(chloromethyl)phenyl]-N-[(3-methylphenyl)methyl]methanamine?
The InChIKey is LLPKFMCXYQPUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN/c1-13-3-2-4-16(9-13)12-18-11-15-7-5-14(10-17)6-8-15/h2-9,18H,10-12H2,1H3.
What are the key properties of 1-[4-(chloromethyl)phenyl]-N-[(3-methylphenyl)methyl]methanamine?
1-[4-(chloromethyl)phenyl]-N-[(3-methylphenyl)methyl]methanamine has a molecular weight of 259.78 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)phenyl]-N-[(3-methylphenyl)methyl]methanamine is sourced from PubChem (CID 107233003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).