4-[(2-chloro-4-methylphenyl)methylamino]butan-2-ol

C12H18ClNO — CID 106862742

IUPAC4-[(2-chloro-4-methylphenyl)methylamino]butan-2-ol
SMILESCc1ccc(CNCCC(C)O)c(Cl)c1
InChIInChI=1S/C12H18ClNO/c1-9-3-4-11(12(13)7-9)8-14-6-5-10(2)15/h3-4,7,10,14-15H,5-6,8H2,1-2H3
InChIKeyOLZHQPVBFUIIKV-UHFFFAOYSA-N
MW227.74 g/mol
LogP2.51
Rot. Bonds5

About 4-[(2-chloro-4-methylphenyl)methylamino]butan-2-ol

4-[(2-chloro-4-methylphenyl)methylamino]butan-2-ol (PubChem CID 106862742) has the molecular formula C12H18ClNO and a molecular weight of 227.74 g/mol. Its IUPAC name is 4-[(2-chloro-4-methylphenyl)methylamino]butan-2-ol.

Molecular Properties

Compound Name4-[(2-chloro-4-methylphenyl)methylamino]butan-2-ol
PubChem CID106862742
Molecular FormulaC12H18ClNO
Molecular Weight227.74 g/mol
Exact Mass227.11
IUPAC Name4-[(2-chloro-4-methylphenyl)methylamino]butan-2-ol
SMILESCc1ccc(CNCCC(C)O)c(Cl)c1
InChIInChI=1S/C12H18ClNO/c1-9-3-4-11(12(13)7-9)8-14-6-5-10(2)15/h3-4,7,10,14-15H,5-6,8H2,1-2H3
InChIKeyOLZHQPVBFUIIKV-UHFFFAOYSA-N
XLogP2.51
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-chloro-4-fluorophenyl)methylamino]butan-2-ol
CID 64913736
N-[(2-chloro-4-methylphenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 106863244
3-chloro-4-[(3-hydroxybutylamino)methyl]benzamide
CID 102664624
5-[(2,4-dimethylphenyl)methylamino]pentan-2-ol
CID 107267917
2-bromo-N-[(2-chloro-4-methylphenyl)methyl]ethanamine
CID 106869920
(2S)-4-[(2-bromo-4-chlorophenyl)methylamino]butan-2-ol
CID 97357963
4-[(2-chloro-4-methylphenyl)methylamino]butanamide
CID 106862371
N'-[(2-chloro-4-methylphenyl)methyl]-N-methylpropane-1,3-diamine
CID 106861235
N-[(2-chloro-4-methylphenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 106863169
(2S)-4-[(2,6-dichlorophenyl)methylamino]butan-2-ol
CID 96500104
2-[(2-chloro-4-methylphenyl)methylamino]acetic acid
CID 106865112
N-[(2-chloro-4-methylphenyl)methyl]decan-1-amine
CID 106862878

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-methylphenyl)methylamino]butan-2-ol?
The IUPAC name of 4-[(2-chloro-4-methylphenyl)methylamino]butan-2-ol (CID 106862742) is 4-[(2-chloro-4-methylphenyl)methylamino]butan-2-ol.
What is the SMILES notation for 4-[(2-chloro-4-methylphenyl)methylamino]butan-2-ol?
The canonical SMILES for 4-[(2-chloro-4-methylphenyl)methylamino]butan-2-ol is Cc1ccc(CNCCC(C)O)c(Cl)c1.
What is the InChIKey of 4-[(2-chloro-4-methylphenyl)methylamino]butan-2-ol?
The InChIKey is OLZHQPVBFUIIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-9-3-4-11(12(13)7-9)8-14-6-5-10(2)15/h3-4,7,10,14-15H,5-6,8H2,1-2H3.
What are the key properties of 4-[(2-chloro-4-methylphenyl)methylamino]butan-2-ol?
4-[(2-chloro-4-methylphenyl)methylamino]butan-2-ol has a molecular weight of 227.74 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-methylphenyl)methylamino]butan-2-ol is sourced from PubChem (CID 106862742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).