3-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentan-1-ol

C14H22ClNO — CID 104854271

IUPAC3-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentan-1-ol
SMILESCc1cc(Cl)ccc1CNC(CCO)C(C)C
InChIInChI=1S/C14H22ClNO/c1-10(2)14(6-7-17)16-9-12-4-5-13(15)8-11(12)3/h4-5,8,10,14,16-17H,6-7,9H2,1-3H3
InChIKeyZQIGRKVJNPSAQT-UHFFFAOYSA-N
MW255.79 g/mol
LogP3.15
Rot. Bonds6

About 3-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentan-1-ol

3-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentan-1-ol (PubChem CID 104854271) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is 3-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name3-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentan-1-ol
PubChem CID104854271
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC Name3-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentan-1-ol
SMILESCc1cc(Cl)ccc1CNC(CCO)C(C)C
InChIInChI=1S/C14H22ClNO/c1-10(2)14(6-7-17)16-9-12-4-5-13(15)8-11(12)3/h4-5,8,10,14,16-17H,6-7,9H2,1-3H3
InChIKeyZQIGRKVJNPSAQT-UHFFFAOYSA-N
XLogP3.15
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-chloro-2-methylphenyl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 104854261
2-[(4-chloro-2-methylphenyl)methylamino]propane-1,3-diol
CID 104854266
N-[(4-chloro-2-methylphenyl)methyl]-4-methoxybutan-2-amine
CID 104854106
2-(2,4-dichlorophenyl)-N-(1-hydroxy-4-methylpentan-3-yl)acetamide
CID 103750934
3-[(4-chloro-2-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol
CID 104854245
(2R)-2-[(4-chloro-2-methylphenyl)methylamino]-N-methylpropanamide
CID 91660689
3-[(4-chloro-2-methylphenyl)methylamino]butanamide
CID 104854330
3-[(4-chloro-2-methylphenyl)methylamino]propan-1-ol
CID 104853816
(3R)-3-[(2-bromo-4-chlorophenyl)methylamino]butan-1-ol
CID 103854651
3-[(2,5-dimethylthiophen-3-yl)methylamino]-4-methylpentan-1-ol
CID 103766012
3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylpentan-1-ol
CID 103761965
(1R)-N-[(4-chloro-2-methylphenyl)methyl]-1-pyridin-2-ylethanamine
CID 104868538

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentan-1-ol?
The IUPAC name of 3-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentan-1-ol (CID 104854271) is 3-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentan-1-ol.
What is the SMILES notation for 3-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentan-1-ol?
The canonical SMILES for 3-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentan-1-ol is Cc1cc(Cl)ccc1CNC(CCO)C(C)C.
What is the InChIKey of 3-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentan-1-ol?
The InChIKey is ZQIGRKVJNPSAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO/c1-10(2)14(6-7-17)16-9-12-4-5-13(15)8-11(12)3/h4-5,8,10,14,16-17H,6-7,9H2,1-3H3.
What are the key properties of 3-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentan-1-ol?
3-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentan-1-ol has a molecular weight of 255.79 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentan-1-ol is sourced from PubChem (CID 104854271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).