4-(3-chloro-2,4-dimethoxy-5-methylphenyl)butan-1-amine

C13H20ClNO2 — CID 117398141

IUPAC4-(3-chloro-2,4-dimethoxy-5-methylphenyl)butan-1-amine
SMILESCOc1c(C)cc(CCCCN)c(OC)c1Cl
InChIInChI=1S/C13H20ClNO2/c1-9-8-10(6-4-5-7-15)13(17-3)11(14)12(9)16-2/h8H,4-7,15H2,1-3H3
InChIKeyZNGZDQHSQUKOKJ-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.95
Rot. Bonds6

About 4-(3-chloro-2,4-dimethoxy-5-methylphenyl)butan-1-amine

4-(3-chloro-2,4-dimethoxy-5-methylphenyl)butan-1-amine (PubChem CID 117398141) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 4-(3-chloro-2,4-dimethoxy-5-methylphenyl)butan-1-amine.

Molecular Properties

Compound Name4-(3-chloro-2,4-dimethoxy-5-methylphenyl)butan-1-amine
PubChem CID117398141
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name4-(3-chloro-2,4-dimethoxy-5-methylphenyl)butan-1-amine
SMILESCOc1c(C)cc(CCCCN)c(OC)c1Cl
InChIInChI=1S/C13H20ClNO2/c1-9-8-10(6-4-5-7-15)13(17-3)11(14)12(9)16-2/h8H,4-7,15H2,1-3H3
InChIKeyZNGZDQHSQUKOKJ-UHFFFAOYSA-N
XLogP2.95
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxy-3,5-dimethylphenyl)butan-1-amine
CID 82255348
O-[(3-chloro-2,4-dimethoxy-5-methylphenyl)methyl]hydroxylamine
CID 117335488
4-(6-chloro-3-methoxy-2,4-dimethylphenyl)butan-1-amine
CID 117356666
4-(3-fluoro-2-methoxy-5-methylphenyl)butan-1-amine
CID 117301941
6-(2-chloro-4,5-dimethylphenyl)hexan-1-amine
CID 115485082
6-(4-methoxy-2,5-dimethylphenyl)hexan-1-amine
CID 96595185
3-(3-chloro-2-methoxy-4,6-dimethylphenyl)propan-1-amine
CID 117328034
4-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]butan-1-amine
CID 117452182
4-(2-bromo-6-methoxy-3,5-dimethylphenyl)butan-1-amine
CID 117461392
3-(3-chloro-4-methoxy-5-methylphenyl)propan-1-amine
CID 84783186
4-(2,5-dichloro-3-methoxyphenyl)butan-1-amine
CID 117372775
3-(3-aminopropyl)-2-fluoro-6-methoxy-5-methylphenol
CID 117304214

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2,4-dimethoxy-5-methylphenyl)butan-1-amine?
The IUPAC name of 4-(3-chloro-2,4-dimethoxy-5-methylphenyl)butan-1-amine (CID 117398141) is 4-(3-chloro-2,4-dimethoxy-5-methylphenyl)butan-1-amine.
What is the SMILES notation for 4-(3-chloro-2,4-dimethoxy-5-methylphenyl)butan-1-amine?
The canonical SMILES for 4-(3-chloro-2,4-dimethoxy-5-methylphenyl)butan-1-amine is COc1c(C)cc(CCCCN)c(OC)c1Cl.
What is the InChIKey of 4-(3-chloro-2,4-dimethoxy-5-methylphenyl)butan-1-amine?
The InChIKey is ZNGZDQHSQUKOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-9-8-10(6-4-5-7-15)13(17-3)11(14)12(9)16-2/h8H,4-7,15H2,1-3H3.
What are the key properties of 4-(3-chloro-2,4-dimethoxy-5-methylphenyl)butan-1-amine?
4-(3-chloro-2,4-dimethoxy-5-methylphenyl)butan-1-amine has a molecular weight of 257.76 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2,4-dimethoxy-5-methylphenyl)butan-1-amine is sourced from PubChem (CID 117398141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).