4-(3-chloro-5-methoxy-4-methylphenyl)butan-1-amine

C12H18ClNO — CID 117328078

IUPAC4-(3-chloro-5-methoxy-4-methylphenyl)butan-1-amine
SMILESCOc1cc(CCCCN)cc(Cl)c1C
InChIInChI=1S/C12H18ClNO/c1-9-11(13)7-10(5-3-4-6-14)8-12(9)15-2/h7-8H,3-6,14H2,1-2H3
InChIKeyAODOEOMHEPCPHE-UHFFFAOYSA-N
MW227.73 g/mol
LogP2.94
Rot. Bonds5

About 4-(3-chloro-5-methoxy-4-methylphenyl)butan-1-amine

4-(3-chloro-5-methoxy-4-methylphenyl)butan-1-amine (PubChem CID 117328078) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is 4-(3-chloro-5-methoxy-4-methylphenyl)butan-1-amine.

Molecular Properties

Compound Name4-(3-chloro-5-methoxy-4-methylphenyl)butan-1-amine
PubChem CID117328078
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC Name4-(3-chloro-5-methoxy-4-methylphenyl)butan-1-amine
SMILESCOc1cc(CCCCN)cc(Cl)c1C
InChIInChI=1S/C12H18ClNO/c1-9-11(13)7-10(5-3-4-6-14)8-12(9)15-2/h7-8H,3-6,14H2,1-2H3
InChIKeyAODOEOMHEPCPHE-UHFFFAOYSA-N
XLogP2.94
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.73
LogP ≤ 52.94
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

3-(3-chloro-4,5-dimethoxyphenyl)propan-1-amine
CID 82161696
3-(3-bromo-5-methoxy-4-methylphenyl)propan-1-amine
CID 117398523
3-(3-chloro-4-methoxy-5-methylphenyl)propan-1-amine
CID 84783186
4-(3-chloro-4-methoxy-5-methylsulfonylphenyl)butan-1-amine
CID 117471300
3-(5-chloro-2,3-dimethoxy-6-methylphenyl)propan-1-amine
CID 117361452
N-[(3-chloro-5-methoxy-4-methylphenyl)methyl]hydroxylamine
CID 117290406
4-(3,4-dimethoxy-5-methylsulfanylphenyl)butan-1-amine
CID 117391930
4-(6-chloro-3-methoxy-2,4-dimethylphenyl)butan-1-amine
CID 117356666
3-(3,4-dimethoxyphenyl)propan-1-amine
CID 2281053
3-(3,4-dichloro-5-methoxyphenyl)propane-1-thiol
CID 20523056
3-(3-chloro-5-methoxy-4-methylphenyl)butan-1-amine
CID 117328028
1,5-dichloro-3-methoxy-2-methylbenzene
CID 23462582

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-5-methoxy-4-methylphenyl)butan-1-amine?
The IUPAC name of 4-(3-chloro-5-methoxy-4-methylphenyl)butan-1-amine (CID 117328078) is 4-(3-chloro-5-methoxy-4-methylphenyl)butan-1-amine.
What is the SMILES notation for 4-(3-chloro-5-methoxy-4-methylphenyl)butan-1-amine?
The canonical SMILES for 4-(3-chloro-5-methoxy-4-methylphenyl)butan-1-amine is COc1cc(CCCCN)cc(Cl)c1C.
What is the InChIKey of 4-(3-chloro-5-methoxy-4-methylphenyl)butan-1-amine?
The InChIKey is AODOEOMHEPCPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-9-11(13)7-10(5-3-4-6-14)8-12(9)15-2/h7-8H,3-6,14H2,1-2H3.
What are the key properties of 4-(3-chloro-5-methoxy-4-methylphenyl)butan-1-amine?
4-(3-chloro-5-methoxy-4-methylphenyl)butan-1-amine has a molecular weight of 227.73 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-5-methoxy-4-methylphenyl)butan-1-amine is sourced from PubChem (CID 117328078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).