2-(aminomethyl)-1-(2-chloro-4-methylphenyl)butan-1-ol

C12H18ClNO — CID 106864336

IUPAC2-(aminomethyl)-1-(2-chloro-4-methylphenyl)butan-1-ol
SMILESCCC(CN)C(O)c1ccc(C)cc1Cl
InChIInChI=1S/C12H18ClNO/c1-3-9(7-14)12(15)10-5-4-8(2)6-11(10)13/h4-6,9,12,15H,3,7,14H2,1-2H3
InChIKeyIIROBHFSHLXDQP-UHFFFAOYSA-N
MW227.74 g/mol
LogP2.67
Rot. Bonds4

About 2-(aminomethyl)-1-(2-chloro-4-methylphenyl)butan-1-ol

2-(aminomethyl)-1-(2-chloro-4-methylphenyl)butan-1-ol (PubChem CID 106864336) has the molecular formula C12H18ClNO and a molecular weight of 227.74 g/mol. Its IUPAC name is 2-(aminomethyl)-1-(2-chloro-4-methylphenyl)butan-1-ol.

Molecular Properties

Compound Name2-(aminomethyl)-1-(2-chloro-4-methylphenyl)butan-1-ol
PubChem CID106864336
Molecular FormulaC12H18ClNO
Molecular Weight227.74 g/mol
Exact Mass227.11
IUPAC Name2-(aminomethyl)-1-(2-chloro-4-methylphenyl)butan-1-ol
SMILESCCC(CN)C(O)c1ccc(C)cc1Cl
InChIInChI=1S/C12H18ClNO/c1-3-9(7-14)12(15)10-5-4-8(2)6-11(10)13/h4-6,9,12,15H,3,7,14H2,1-2H3
InChIKeyIIROBHFSHLXDQP-UHFFFAOYSA-N
XLogP2.67
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-1-(5-chloro-2-methylphenyl)butan-1-ol
CID 82891206
3-amino-1-(2-chloro-4-methylphenyl)-2-phenylpropan-1-ol
CID 106864312
2-(aminomethyl)-1-(2,4-dibromophenyl)butan-1-ol
CID 107955010
2-(aminomethyl)-1-(4-chloro-2-methoxyphenyl)butan-1-ol
CID 65188070
2-(aminomethyl)-1-(3-chloro-2-fluorophenyl)butan-1-ol
CID 81262394
2-(aminomethyl)-1-(2,6-dichlorophenyl)butan-1-ol
CID 65188015
2-(aminomethyl)-1-(2,4-difluorophenyl)butan-1-ol
CID 65187853
1-(2,5-dimethylphenyl)-2-ethylbutan-1-ol
CID 61088457
diethyl 2-(2-chloro-4-methylphenyl)propanedioate
CID 86045274
2-ethyl-1-(2-methoxy-4-methylphenyl)butan-1-ol
CID 106790666
2-(aminomethyl)-1-[4-bromo-2-(trifluoromethyl)phenyl]butan-1-ol
CID 107333682
1-(2,4-dichlorophenyl)-2-ethylhexan-1-ol
CID 55200196

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-(2-chloro-4-methylphenyl)butan-1-ol?
The IUPAC name of 2-(aminomethyl)-1-(2-chloro-4-methylphenyl)butan-1-ol (CID 106864336) is 2-(aminomethyl)-1-(2-chloro-4-methylphenyl)butan-1-ol.
What is the SMILES notation for 2-(aminomethyl)-1-(2-chloro-4-methylphenyl)butan-1-ol?
The canonical SMILES for 2-(aminomethyl)-1-(2-chloro-4-methylphenyl)butan-1-ol is CCC(CN)C(O)c1ccc(C)cc1Cl.
What is the InChIKey of 2-(aminomethyl)-1-(2-chloro-4-methylphenyl)butan-1-ol?
The InChIKey is IIROBHFSHLXDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-3-9(7-14)12(15)10-5-4-8(2)6-11(10)13/h4-6,9,12,15H,3,7,14H2,1-2H3.
What are the key properties of 2-(aminomethyl)-1-(2-chloro-4-methylphenyl)butan-1-ol?
2-(aminomethyl)-1-(2-chloro-4-methylphenyl)butan-1-ol has a molecular weight of 227.74 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-(2-chloro-4-methylphenyl)butan-1-ol is sourced from PubChem (CID 106864336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).