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

C11H16ClNO — CID 104853816

IUPAC3-[(4-chloro-2-methylphenyl)methylamino]propan-1-ol
SMILESCc1cc(Cl)ccc1CNCCCO
InChIInChI=1S/C11H16ClNO/c1-9-7-11(12)4-3-10(9)8-13-5-2-6-14/h3-4,7,13-14H,2,5-6,8H2,1H3
InChIKeyJUMTWPAROBQRIH-UHFFFAOYSA-N
MW213.71 g/mol
LogP2.12
Rot. Bonds5

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

3-[(4-chloro-2-methylphenyl)methylamino]propan-1-ol (PubChem CID 104853816) has the molecular formula C11H16ClNO and a molecular weight of 213.71 g/mol. Its IUPAC name is 3-[(4-chloro-2-methylphenyl)methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[(4-chloro-2-methylphenyl)methylamino]propan-1-ol
PubChem CID104853816
Molecular FormulaC11H16ClNO
Molecular Weight213.71 g/mol
Exact Mass213.09
IUPAC Name3-[(4-chloro-2-methylphenyl)methylamino]propan-1-ol
SMILESCc1cc(Cl)ccc1CNCCCO
InChIInChI=1S/C11H16ClNO/c1-9-7-11(12)4-3-10(9)8-13-5-2-6-14/h3-4,7,13-14H,2,5-6,8H2,1H3
InChIKeyJUMTWPAROBQRIH-UHFFFAOYSA-N
XLogP2.12
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.71
LogP ≤ 52.12
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

3-[(4-chloro-2-methylphenyl)methylamino]propane-1-sulfonamide
CID 114075417
2-[(4-chloro-2-methylphenyl)methylamino]propane-1,3-diol
CID 104854266
6-[(2-bromo-4-chlorophenyl)methylamino]hexan-1-ol
CID 103924152
1-(4-chloro-2-methylphenyl)-N-[(2-methylphenyl)methyl]methanamine
CID 104853852
1-[(4-chloro-2-methylphenyl)methylamino]-2-methylpropan-2-ol
CID 104854183
3-[(2-fluoro-5-methylphenyl)methylamino]propan-1-ol
CID 115632162
N-[(4-chloro-2-methylphenyl)methyl]-1-cyclopropylmethanamine
CID 104853922
N-[(4-chloro-2-methylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 104854071
N-[(4-chloro-2-methylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 106427292
3-[2-(2,4-dichlorophenyl)ethylamino]propan-1-ol
CID 60672346
N-[(4-chloro-2-methylphenyl)methyl]but-2-yn-1-amine
CID 104854390
3-[(2-chloro-4-methoxyphenyl)methylamino]propan-1-ol
CID 115216842

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-methylphenyl)methylamino]propan-1-ol?
The IUPAC name of 3-[(4-chloro-2-methylphenyl)methylamino]propan-1-ol (CID 104853816) is 3-[(4-chloro-2-methylphenyl)methylamino]propan-1-ol.
What is the SMILES notation for 3-[(4-chloro-2-methylphenyl)methylamino]propan-1-ol?
The canonical SMILES for 3-[(4-chloro-2-methylphenyl)methylamino]propan-1-ol is Cc1cc(Cl)ccc1CNCCCO.
What is the InChIKey of 3-[(4-chloro-2-methylphenyl)methylamino]propan-1-ol?
The InChIKey is JUMTWPAROBQRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO/c1-9-7-11(12)4-3-10(9)8-13-5-2-6-14/h3-4,7,13-14H,2,5-6,8H2,1H3.
What are the key properties of 3-[(4-chloro-2-methylphenyl)methylamino]propan-1-ol?
3-[(4-chloro-2-methylphenyl)methylamino]propan-1-ol has a molecular weight of 213.71 g/mol, XLogP of 2.12, 5 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]propan-1-ol is sourced from PubChem (CID 104853816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).