3-chloro-4-methoxy-N-[(2-methoxyphenyl)methyl]butan-1-amine

C13H20ClNO2 — CID 106242618

IUPAC3-chloro-4-methoxy-N-[(2-methoxyphenyl)methyl]butan-1-amine
SMILESCOCC(Cl)CCNCc1ccccc1OC
InChIInChI=1S/C13H20ClNO2/c1-16-10-12(14)7-8-15-9-11-5-3-4-6-13(11)17-2/h3-6,12,15H,7-10H2,1-2H3
InChIKeyMYXAIPMVVWSBKW-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.43
Rot. Bonds8

About 3-chloro-4-methoxy-N-[(2-methoxyphenyl)methyl]butan-1-amine

3-chloro-4-methoxy-N-[(2-methoxyphenyl)methyl]butan-1-amine (PubChem CID 106242618) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-[(2-methoxyphenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-[(2-methoxyphenyl)methyl]butan-1-amine
PubChem CID106242618
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name3-chloro-4-methoxy-N-[(2-methoxyphenyl)methyl]butan-1-amine
SMILESCOCC(Cl)CCNCc1ccccc1OC
InChIInChI=1S/C13H20ClNO2/c1-16-10-12(14)7-8-15-9-11-5-3-4-6-13(11)17-2/h3-6,12,15H,7-10H2,1-2H3
InChIKeyMYXAIPMVVWSBKW-UHFFFAOYSA-N
XLogP2.43
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-methoxy-N-[(2-methylphenyl)methyl]butan-1-amine
CID 106242611
3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-methoxybutan-1-amine
CID 114162976
3-chloro-4-methoxy-N-(naphthalen-1-ylmethyl)butan-1-amine
CID 106242289
3-chloro-4-methoxy-N-[(2-methoxy-3-pyridinyl)methyl]butan-1-amine
CID 106242391
1-[(2-methoxyphenyl)methylamino]pentan-3-ol
CID 115703090
3-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methoxybutan-1-amine
CID 114163014
3-chloro-N-[(2,6-difluorophenyl)methyl]-4-methoxybutan-1-amine
CID 106242412
2-methoxy-N-[[2-(2-methoxyphenoxy)phenyl]methyl]ethanamine
CID 63071959
4-[(2-fluoro-3-methoxyphenyl)methylamino]-1-methoxybutan-2-ol
CID 114163606
2-[2-[(2-methoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride
CID 17294920
N'-[(2-methoxyphenyl)methyl]-N-methylhexane-1,6-diamine
CID 14914753
N-[(2-methoxyphenyl)methyl]hexan-1-amine
CID 4716798

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-[(2-methoxyphenyl)methyl]butan-1-amine?
The IUPAC name of 3-chloro-4-methoxy-N-[(2-methoxyphenyl)methyl]butan-1-amine (CID 106242618) is 3-chloro-4-methoxy-N-[(2-methoxyphenyl)methyl]butan-1-amine.
What is the SMILES notation for 3-chloro-4-methoxy-N-[(2-methoxyphenyl)methyl]butan-1-amine?
The canonical SMILES for 3-chloro-4-methoxy-N-[(2-methoxyphenyl)methyl]butan-1-amine is COCC(Cl)CCNCc1ccccc1OC.
What is the InChIKey of 3-chloro-4-methoxy-N-[(2-methoxyphenyl)methyl]butan-1-amine?
The InChIKey is MYXAIPMVVWSBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-16-10-12(14)7-8-15-9-11-5-3-4-6-13(11)17-2/h3-6,12,15H,7-10H2,1-2H3.
What are the key properties of 3-chloro-4-methoxy-N-[(2-methoxyphenyl)methyl]butan-1-amine?
3-chloro-4-methoxy-N-[(2-methoxyphenyl)methyl]butan-1-amine has a molecular weight of 257.76 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-[(2-methoxyphenyl)methyl]butan-1-amine is sourced from PubChem (CID 106242618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).