2-[(4-chloro-2-methylphenyl)methylamino]propane-1,3-diol

C11H16ClNO2 — CID 104854266

IUPAC2-[(4-chloro-2-methylphenyl)methylamino]propane-1,3-diol
SMILESCc1cc(Cl)ccc1CNC(CO)CO
InChIInChI=1S/C11H16ClNO2/c1-8-4-10(12)3-2-9(8)5-13-11(6-14)7-15/h2-4,11,13-15H,5-7H2,1H3
InChIKeyWRIKHDHWRVYRRV-UHFFFAOYSA-N
MW229.71 g/mol
LogP1.09
Rot. Bonds5

About 2-[(4-chloro-2-methylphenyl)methylamino]propane-1,3-diol

2-[(4-chloro-2-methylphenyl)methylamino]propane-1,3-diol (PubChem CID 104854266) has the molecular formula C11H16ClNO2 and a molecular weight of 229.71 g/mol. Its IUPAC name is 2-[(4-chloro-2-methylphenyl)methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-[(4-chloro-2-methylphenyl)methylamino]propane-1,3-diol
PubChem CID104854266
Molecular FormulaC11H16ClNO2
Molecular Weight229.71 g/mol
Exact Mass229.09
IUPAC Name2-[(4-chloro-2-methylphenyl)methylamino]propane-1,3-diol
SMILESCc1cc(Cl)ccc1CNC(CO)CO
InChIInChI=1S/C11H16ClNO2/c1-8-4-10(12)3-2-9(8)5-13-11(6-14)7-15/h2-4,11,13-15H,5-7H2,1H3
InChIKeyWRIKHDHWRVYRRV-UHFFFAOYSA-N
XLogP1.09
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentan-1-ol
CID 104854271
3-[(4-chloro-2-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol
CID 104854245
3-[(4-chloro-2-methylphenyl)methylamino]propan-1-ol
CID 104853816
N-[(4-chloro-2-methylphenyl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 104854261
(2R)-2-[(5-chloro-2-fluorophenyl)methylamino]butan-1-ol
CID 96910013
(2R)-2-[(2,5-dichlorophenyl)methylamino]butan-1-ol
CID 96919096
(2R)-2-[(4-chloro-2-methylphenyl)methylamino]-N-methylpropanamide
CID 91660689
(2R)-2-[(2,4-dichlorophenyl)methylamino]propan-1-ol
CID 93082944
[1-[(4-chloro-2-methylphenyl)methylamino]cyclopropyl]methanol
CID 86815624
methyl 2-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentanoate
CID 103275372
3-[(4-chloro-2-methylphenyl)methylamino]butanamide
CID 104854330
(4-chloro-2-methylphenyl)methylcarbamic acid
CID 68522575

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-methylphenyl)methylamino]propane-1,3-diol?
The IUPAC name of 2-[(4-chloro-2-methylphenyl)methylamino]propane-1,3-diol (CID 104854266) is 2-[(4-chloro-2-methylphenyl)methylamino]propane-1,3-diol.
What is the SMILES notation for 2-[(4-chloro-2-methylphenyl)methylamino]propane-1,3-diol?
The canonical SMILES for 2-[(4-chloro-2-methylphenyl)methylamino]propane-1,3-diol is Cc1cc(Cl)ccc1CNC(CO)CO.
What is the InChIKey of 2-[(4-chloro-2-methylphenyl)methylamino]propane-1,3-diol?
The InChIKey is WRIKHDHWRVYRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2/c1-8-4-10(12)3-2-9(8)5-13-11(6-14)7-15/h2-4,11,13-15H,5-7H2,1H3.
What are the key properties of 2-[(4-chloro-2-methylphenyl)methylamino]propane-1,3-diol?
2-[(4-chloro-2-methylphenyl)methylamino]propane-1,3-diol has a molecular weight of 229.71 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-methylphenyl)methylamino]propane-1,3-diol is sourced from PubChem (CID 104854266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).