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

C12H18ClNO — CID 103990923

IUPACN-[(4-chloro-3-methylphenyl)methyl]-3-methoxypropan-1-amine
SMILESCOCCCNCc1ccc(Cl)c(C)c1
InChIInChI=1S/C12H18ClNO/c1-10-8-11(4-5-12(10)13)9-14-6-3-7-15-2/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyGSZHSDLHVWTLLA-UHFFFAOYSA-N
MW227.73 g/mol
LogP2.77
Rot. Bonds6

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

N-[(4-chloro-3-methylphenyl)methyl]-3-methoxypropan-1-amine (PubChem CID 103990923) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is N-[(4-chloro-3-methylphenyl)methyl]-3-methoxypropan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-3-methylphenyl)methyl]-3-methoxypropan-1-amine
PubChem CID103990923
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC NameN-[(4-chloro-3-methylphenyl)methyl]-3-methoxypropan-1-amine
SMILESCOCCCNCc1ccc(Cl)c(C)c1
InChIInChI=1S/C12H18ClNO/c1-10-8-11(4-5-12(10)13)9-14-6-3-7-15-2/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyGSZHSDLHVWTLLA-UHFFFAOYSA-N
XLogP2.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.73
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chloro-3-methylphenyl)methyl]-3-fluoropropan-1-amine
CID 103991396
N'-[(4-chloro-3-methylphenyl)methyl]-N-propylpropane-1,3-diamine
CID 113410258
N-[(4-chlorophenyl)methyl]-3-methoxypropan-1-amine;hydrochloride
CID 17206437
N-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypentan-1-amine
CID 113232261
N-[(3-fluoro-4-methylphenyl)methyl]-5-methoxypentan-1-amine
CID 103654079
N-[(3-bromo-4-methylphenyl)methyl]-5-methoxypentan-1-amine
CID 103880524
N-[(3-chloro-4-methylphenyl)methyl]-3-propoxypropan-1-amine
CID 106817046
N-[(3,4-dichlorophenyl)methyl]-3-ethoxypropan-1-amine
CID 4719417
N-[(4-chloro-3-methylphenyl)methyl]-2-methylsulfonylethanamine
CID 103991082
N-[(4-chloro-3-methylphenyl)methyl]-1-phenylmethanamine
CID 103990933
N'-[(3-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 107998990
3-butoxy-N-[(3,4-dichlorophenyl)methyl]propan-1-amine
CID 17207813

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-methylphenyl)methyl]-3-methoxypropan-1-amine?
The IUPAC name of N-[(4-chloro-3-methylphenyl)methyl]-3-methoxypropan-1-amine (CID 103990923) is N-[(4-chloro-3-methylphenyl)methyl]-3-methoxypropan-1-amine.
What is the SMILES notation for N-[(4-chloro-3-methylphenyl)methyl]-3-methoxypropan-1-amine?
The canonical SMILES for N-[(4-chloro-3-methylphenyl)methyl]-3-methoxypropan-1-amine is COCCCNCc1ccc(Cl)c(C)c1.
What is the InChIKey of N-[(4-chloro-3-methylphenyl)methyl]-3-methoxypropan-1-amine?
The InChIKey is GSZHSDLHVWTLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-10-8-11(4-5-12(10)13)9-14-6-3-7-15-2/h4-5,8,14H,3,6-7,9H2,1-2H3.
What are the key properties of N-[(4-chloro-3-methylphenyl)methyl]-3-methoxypropan-1-amine?
N-[(4-chloro-3-methylphenyl)methyl]-3-methoxypropan-1-amine has a molecular weight of 227.73 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-methylphenyl)methyl]-3-methoxypropan-1-amine is sourced from PubChem (CID 103990923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).