2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol

C13H20ClNO2 — CID 79254471

IUPAC2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol
SMILESCOc1ccc(CNC(CO)C(C)C)cc1Cl
InChIInChI=1S/C13H20ClNO2/c1-9(2)12(8-16)15-7-10-4-5-13(17-3)11(14)6-10/h4-6,9,12,15-16H,7-8H2,1-3H3
InChIKeySWLVWJFMGGPOMW-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.46
Rot. Bonds6

About 2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol

2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol (PubChem CID 79254471) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol
PubChem CID79254471
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol
SMILESCOc1ccc(CNC(CO)C(C)C)cc1Cl
InChIInChI=1S/C13H20ClNO2/c1-9(2)12(8-16)15-7-10-4-5-13(17-3)11(14)6-10/h4-6,9,12,15-16H,7-8H2,1-3H3
InChIKeySWLVWJFMGGPOMW-UHFFFAOYSA-N
XLogP2.46
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 81145636
N-[(3-chloro-4-methoxyphenyl)methyl]-4-methylpentan-2-amine
CID 65022730
2-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 79249779
[(3-chloro-4-methoxyphenyl)methylamino]methanol
CID 115228943
(2S,3S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylpentanoic acid
CID 120510449
N-[(3-chloro-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 65022718
2-[(3-chloro-4-methoxyphenyl)methylamino]-2-(3,4,5-trifluorophenyl)ethanol
CID 109380212
N-[(3-chloro-4-methoxyphenyl)methyl]-1-(3,4-dichlorophenyl)ethanamine
CID 65022720
(1S)-N-[(3-chloro-4-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine
CID 81405869
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 132843627
4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzene-1,2-diol
CID 79253374
4-[(3-chloro-4-methoxyphenyl)methylamino]butan-2-ol
CID 65021347

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol?
The IUPAC name of 2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol (CID 79254471) is 2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol.
What is the SMILES notation for 2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol?
The canonical SMILES for 2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol is COc1ccc(CNC(CO)C(C)C)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol?
The InChIKey is SWLVWJFMGGPOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-9(2)12(8-16)15-7-10-4-5-13(17-3)11(14)6-10/h4-6,9,12,15-16H,7-8H2,1-3H3.
What are the key properties of 2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol?
2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol has a molecular weight of 257.76 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 79254471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).