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

C13H20ClNO — CID 106862763

IUPAC1-[(2-chloro-4-methylphenyl)methylamino]-2-methylbutan-2-ol
SMILESCCC(C)(O)CNCc1ccc(C)cc1Cl
InChIInChI=1S/C13H20ClNO/c1-4-13(3,16)9-15-8-11-6-5-10(2)7-12(11)14/h5-7,15-16H,4,8-9H2,1-3H3
InChIKeyPBNMQUFJLCQMBO-UHFFFAOYSA-N
MW241.76 g/mol
LogP2.90
Rot. Bonds5

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

1-[(2-chloro-4-methylphenyl)methylamino]-2-methylbutan-2-ol (PubChem CID 106862763) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is 1-[(2-chloro-4-methylphenyl)methylamino]-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-[(2-chloro-4-methylphenyl)methylamino]-2-methylbutan-2-ol
PubChem CID106862763
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name1-[(2-chloro-4-methylphenyl)methylamino]-2-methylbutan-2-ol
SMILESCCC(C)(O)CNCc1ccc(C)cc1Cl
InChIInChI=1S/C13H20ClNO/c1-4-13(3,16)9-15-8-11-6-5-10(2)7-12(11)14/h5-7,15-16H,4,8-9H2,1-3H3
InChIKeyPBNMQUFJLCQMBO-UHFFFAOYSA-N
XLogP2.90
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-chloro-4-methylphenyl)methylamino]-2-methylpropan-2-ol
CID 106862762
2-[[(2-chloro-4-methylphenyl)methylamino]methyl]-2-ethylbutan-1-ol
CID 106256109
3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 106869881
1-[(2-chloro-5-fluorophenyl)methylamino]-2-methylbutan-2-ol
CID 102615748
2-chloro-6-[[(2-hydroxy-2-methylbutyl)amino]methyl]phenol
CID 112554014
2-methyl-1-[(2,4,5-trimethylphenyl)methylamino]butan-2-ol
CID 63932252
1-[(3,4-dichlorophenyl)methylamino]-2-methylbutan-2-ol
CID 63680596
1-(2-chloro-4-methylphenyl)-N-[(2-ethylphenyl)methyl]methanamine
CID 106862733
2-bromo-N-[(2-chloro-4-methylphenyl)methyl]ethanamine
CID 106869920
2-[(2-chloro-4-methylphenyl)methylamino]acetic acid
CID 106865112
N-[(2-chloro-4-methylphenyl)methyl]decan-1-amine
CID 106862878
N-[(2-chloro-4-methylphenyl)methyl]prop-2-yn-1-amine
CID 106862000

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-methylphenyl)methylamino]-2-methylbutan-2-ol?
The IUPAC name of 1-[(2-chloro-4-methylphenyl)methylamino]-2-methylbutan-2-ol (CID 106862763) is 1-[(2-chloro-4-methylphenyl)methylamino]-2-methylbutan-2-ol.
What is the SMILES notation for 1-[(2-chloro-4-methylphenyl)methylamino]-2-methylbutan-2-ol?
The canonical SMILES for 1-[(2-chloro-4-methylphenyl)methylamino]-2-methylbutan-2-ol is CCC(C)(O)CNCc1ccc(C)cc1Cl.
What is the InChIKey of 1-[(2-chloro-4-methylphenyl)methylamino]-2-methylbutan-2-ol?
The InChIKey is PBNMQUFJLCQMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-4-13(3,16)9-15-8-11-6-5-10(2)7-12(11)14/h5-7,15-16H,4,8-9H2,1-3H3.
What are the key properties of 1-[(2-chloro-4-methylphenyl)methylamino]-2-methylbutan-2-ol?
1-[(2-chloro-4-methylphenyl)methylamino]-2-methylbutan-2-ol has a molecular weight of 241.76 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-methylphenyl)methylamino]-2-methylbutan-2-ol is sourced from PubChem (CID 106862763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).