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

C13H20ClNO — CID 106242611

IUPAC3-chloro-4-methoxy-N-[(2-methylphenyl)methyl]butan-1-amine
SMILESCOCC(Cl)CCNCc1ccccc1C
InChIInChI=1S/C13H20ClNO/c1-11-5-3-4-6-12(11)9-15-8-7-13(14)10-16-2/h3-6,13,15H,7-10H2,1-2H3
InChIKeyIKEUFELEDFYZNJ-UHFFFAOYSA-N
MW241.76 g/mol
LogP2.73
Rot. Bonds7

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

3-chloro-4-methoxy-N-[(2-methylphenyl)methyl]butan-1-amine (PubChem CID 106242611) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-[(2-methylphenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-[(2-methylphenyl)methyl]butan-1-amine
PubChem CID106242611
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name3-chloro-4-methoxy-N-[(2-methylphenyl)methyl]butan-1-amine
SMILESCOCC(Cl)CCNCc1ccccc1C
InChIInChI=1S/C13H20ClNO/c1-11-5-3-4-6-12(11)9-15-8-7-13(14)10-16-2/h3-6,13,15H,7-10H2,1-2H3
InChIKeyIKEUFELEDFYZNJ-UHFFFAOYSA-N
XLogP2.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methoxyphenyl)methyl]butan-1-amine
CID 106242618
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
3-chloro-N-[(2,6-difluorophenyl)methyl]-4-methoxybutan-1-amine
CID 106242412
3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-methoxybutan-1-amine
CID 114162976
N-[(2-methylphenyl)methyl]-2-propan-2-yloxyethanamine
CID 60695109
2-(2,2-difluoroethoxy)-N-[(2-methylphenyl)methyl]ethanamine
CID 103081199
3-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methoxybutan-1-amine
CID 114163014
2-chloro-N-[(2,5-dimethylphenyl)methyl]-3-methoxypropan-1-amine
CID 65023585
(2R)-1-methoxy-N-[(2-methylphenyl)methyl]propan-2-amine
CID 791949
N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-4-methoxybutan-1-amine
CID 106242705
2-methoxy-N-[[2-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 63809190

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-[(2-methylphenyl)methyl]butan-1-amine?
The IUPAC name of 3-chloro-4-methoxy-N-[(2-methylphenyl)methyl]butan-1-amine (CID 106242611) is 3-chloro-4-methoxy-N-[(2-methylphenyl)methyl]butan-1-amine.
What is the SMILES notation for 3-chloro-4-methoxy-N-[(2-methylphenyl)methyl]butan-1-amine?
The canonical SMILES for 3-chloro-4-methoxy-N-[(2-methylphenyl)methyl]butan-1-amine is COCC(Cl)CCNCc1ccccc1C.
What is the InChIKey of 3-chloro-4-methoxy-N-[(2-methylphenyl)methyl]butan-1-amine?
The InChIKey is IKEUFELEDFYZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-11-5-3-4-6-12(11)9-15-8-7-13(14)10-16-2/h3-6,13,15H,7-10H2,1-2H3.
What are the key properties of 3-chloro-4-methoxy-N-[(2-methylphenyl)methyl]butan-1-amine?
3-chloro-4-methoxy-N-[(2-methylphenyl)methyl]butan-1-amine has a molecular weight of 241.76 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-[(2-methylphenyl)methyl]butan-1-amine is sourced from PubChem (CID 106242611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).