N-[(4-chloro-2-methylphenyl)methyl]-4-methoxybutan-2-amine

C13H20ClNO — CID 104854106

IUPACN-[(4-chloro-2-methylphenyl)methyl]-4-methoxybutan-2-amine
SMILESCOCCC(C)NCc1ccc(Cl)cc1C
InChIInChI=1S/C13H20ClNO/c1-10-8-13(14)5-4-12(10)9-15-11(2)6-7-16-3/h4-5,8,11,15H,6-7,9H2,1-3H3
InChIKeyAFYOJHGMSXAJPL-UHFFFAOYSA-N
MW241.76 g/mol
LogP3.16
Rot. Bonds6

About N-[(4-chloro-2-methylphenyl)methyl]-4-methoxybutan-2-amine

N-[(4-chloro-2-methylphenyl)methyl]-4-methoxybutan-2-amine (PubChem CID 104854106) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is N-[(4-chloro-2-methylphenyl)methyl]-4-methoxybutan-2-amine.

Molecular Properties

Compound NameN-[(4-chloro-2-methylphenyl)methyl]-4-methoxybutan-2-amine
PubChem CID104854106
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC NameN-[(4-chloro-2-methylphenyl)methyl]-4-methoxybutan-2-amine
SMILESCOCCC(C)NCc1ccc(Cl)cc1C
InChIInChI=1S/C13H20ClNO/c1-10-8-13(14)5-4-12(10)9-15-11(2)6-7-16-3/h4-5,8,11,15H,6-7,9H2,1-3H3
InChIKeyAFYOJHGMSXAJPL-UHFFFAOYSA-N
XLogP3.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-chloro-2-methylphenyl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 104854261
N-[(2-fluoro-5-methylphenyl)methyl]-4-methoxybutan-2-amine
CID 115632231
4-[(4-methoxybutan-2-ylamino)methyl]-3-methylbenzamide
CID 114480398
3-[(4-chloro-2-methylphenyl)methylamino]butanamide
CID 104854330
N-[(2,3-dichlorophenyl)methyl]-4-methoxybutan-2-amine
CID 62733353
3-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentan-1-ol
CID 104854271
2-[(4-chloro-2-methylphenyl)methylamino]propane-1,3-diol
CID 104854266
N-[(2,5-dimethylfuran-3-yl)methyl]-4-methoxybutan-2-amine
CID 115688380
methyl 2-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentanoate
CID 103275372
N-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxypropan-2-amine
CID 43410849
N-[(4-chloro-2-fluorophenyl)methyl]-5-methylhexan-2-amine
CID 114841421
N-[(4-chloro-2-methylphenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 104853881

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-methylphenyl)methyl]-4-methoxybutan-2-amine?
The IUPAC name of N-[(4-chloro-2-methylphenyl)methyl]-4-methoxybutan-2-amine (CID 104854106) is N-[(4-chloro-2-methylphenyl)methyl]-4-methoxybutan-2-amine.
What is the SMILES notation for N-[(4-chloro-2-methylphenyl)methyl]-4-methoxybutan-2-amine?
The canonical SMILES for N-[(4-chloro-2-methylphenyl)methyl]-4-methoxybutan-2-amine is COCCC(C)NCc1ccc(Cl)cc1C.
What is the InChIKey of N-[(4-chloro-2-methylphenyl)methyl]-4-methoxybutan-2-amine?
The InChIKey is AFYOJHGMSXAJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-10-8-13(14)5-4-12(10)9-15-11(2)6-7-16-3/h4-5,8,11,15H,6-7,9H2,1-3H3.
What are the key properties of N-[(4-chloro-2-methylphenyl)methyl]-4-methoxybutan-2-amine?
N-[(4-chloro-2-methylphenyl)methyl]-4-methoxybutan-2-amine has a molecular weight of 241.76 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-methylphenyl)methyl]-4-methoxybutan-2-amine is sourced from PubChem (CID 104854106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).