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

C13H20ClNO — CID 106816854

IUPACN-[(3-chloro-4-methylphenyl)methyl]-1-methoxybutan-2-amine
SMILESCCC(COC)NCc1ccc(C)c(Cl)c1
InChIInChI=1S/C13H20ClNO/c1-4-12(9-16-3)15-8-11-6-5-10(2)13(14)7-11/h5-7,12,15H,4,8-9H2,1-3H3
InChIKeyPZTYJGMUGSLNDX-UHFFFAOYSA-N
MW241.76 g/mol
LogP3.16
Rot. Bonds6

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

N-[(3-chloro-4-methylphenyl)methyl]-1-methoxybutan-2-amine (PubChem CID 106816854) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)methyl]-1-methoxybutan-2-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)methyl]-1-methoxybutan-2-amine
PubChem CID106816854
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC NameN-[(3-chloro-4-methylphenyl)methyl]-1-methoxybutan-2-amine
SMILESCCC(COC)NCc1ccc(C)c(Cl)c1
InChIInChI=1S/C13H20ClNO/c1-4-12(9-16-3)15-8-11-6-5-10(2)13(14)7-11/h5-7,12,15H,4,8-9H2,1-3H3
InChIKeyPZTYJGMUGSLNDX-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

(2S)-N-benzyl-1-methoxybutan-2-amine
CID 95366266
1-methoxy-N-[(2-methylquinolin-6-yl)methyl]butan-2-amine
CID 105378496
[3-[(1-methoxybutan-2-ylamino)methyl]phenyl]methanol
CID 115717750
3-[[[(2R)-1-methoxybutan-2-yl]amino]methyl]phenol
CID 95366317
1-methoxy-N-[(2,3,6-trichlorophenyl)methyl]butan-2-amine
CID 78993429
1-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-3-methoxypropan-2-amine
CID 106181138
(1R)-N-[(3-chloro-4-methylphenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 106816973
N-[(2,5-dimethylfuran-3-yl)methyl]-1-methoxybutan-2-amine
CID 115876526
N-[(3-chloro-4-methylphenyl)methyl]-1-cyclopropylethanamine
CID 106816243
N-[(3,4-dimethylphenyl)methyl]hex-5-yn-3-amine
CID 115654879
N-[(1-ethylpyrrol-3-yl)methyl]-1-methoxybutan-2-amine
CID 66416176
N-[(3-chloro-4-methylphenyl)methyl]-1-(4-ethoxyphenyl)ethanamine
CID 106816485

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-1-methoxybutan-2-amine?
The IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-1-methoxybutan-2-amine (CID 106816854) is N-[(3-chloro-4-methylphenyl)methyl]-1-methoxybutan-2-amine.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)methyl]-1-methoxybutan-2-amine?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)methyl]-1-methoxybutan-2-amine is CCC(COC)NCc1ccc(C)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)methyl]-1-methoxybutan-2-amine?
The InChIKey is PZTYJGMUGSLNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-4-12(9-16-3)15-8-11-6-5-10(2)13(14)7-11/h5-7,12,15H,4,8-9H2,1-3H3.
What are the key properties of N-[(3-chloro-4-methylphenyl)methyl]-1-methoxybutan-2-amine?
N-[(3-chloro-4-methylphenyl)methyl]-1-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-[(3-chloro-4-methylphenyl)methyl]-1-methoxybutan-2-amine is sourced from PubChem (CID 106816854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).