1-(3-amino-5-methylphenyl)-3-chloropropane-1,2-diol

C10H14ClNO2 — CID 171861773

IUPAC1-(3-amino-5-methylphenyl)-3-chloropropane-1,2-diol
SMILESCc1cc(N)cc(C(O)C(O)CCl)c1
InChIInChI=1S/C10H14ClNO2/c1-6-2-7(4-8(12)3-6)10(14)9(13)5-11/h2-4,9-10,13-14H,5,12H2,1H3
InChIKeyPCHDIJVTEVJBJP-UHFFFAOYSA-N
MW215.68 g/mol
LogP1.21
Rot. Bonds3

About 1-(3-amino-5-methylphenyl)-3-chloropropane-1,2-diol

1-(3-amino-5-methylphenyl)-3-chloropropane-1,2-diol (PubChem CID 171861773) has the molecular formula C10H14ClNO2 and a molecular weight of 215.68 g/mol. Its IUPAC name is 1-(3-amino-5-methylphenyl)-3-chloropropane-1,2-diol.

Molecular Properties

Compound Name1-(3-amino-5-methylphenyl)-3-chloropropane-1,2-diol
PubChem CID171861773
Molecular FormulaC10H14ClNO2
Molecular Weight215.68 g/mol
Exact Mass215.07
IUPAC Name1-(3-amino-5-methylphenyl)-3-chloropropane-1,2-diol
SMILESCc1cc(N)cc(C(O)C(O)CCl)c1
InChIInChI=1S/C10H14ClNO2/c1-6-2-7(4-8(12)3-6)10(14)9(13)5-11/h2-4,9-10,13-14H,5,12H2,1H3
InChIKeyPCHDIJVTEVJBJP-UHFFFAOYSA-N
XLogP1.21
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(3-amino-5-methylphenyl)-3,4-dihydroxybutanenitrile
CID 171900704
1-(3-amino-5-methylphenyl)-3-azidopropane-1,2-diol
CID 170825760
(1R,2S)-1,2-bis(3,5-dimethylphenyl)ethane-1,2-diol
CID 102316400
amino-(3-amino-5-methylphenyl)methanol
CID 57041170
1-(5-amino-6-methyl-3-pyridinyl)-3-chloropropane-1,2-diol
CID 171861696
3-chloro-1-(3,5-dimethoxyphenyl)propane-1,2-diol
CID 171862328
1-(3-amino-5-methylphenyl)butan-1-ol
CID 131048981
4-(3-chloro-1,2-dihydroxypropyl)-2,6-dimethylbenzoic acid
CID 171862598
4-bromo-1-(3,5-dimethylphenyl)butane-1,2-diol
CID 171891556
3-amino-1-(3,5-dimethylphenyl)-2-methylpropan-1-ol
CID 65190666
1-amino-1-(3-amino-5-methylphenyl)propan-2-ol
CID 130002019
1-(1,3-dichloropropan-2-yl)-3,5-dimethylbenzene
CID 25021518

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-methylphenyl)-3-chloropropane-1,2-diol?
The IUPAC name of 1-(3-amino-5-methylphenyl)-3-chloropropane-1,2-diol (CID 171861773) is 1-(3-amino-5-methylphenyl)-3-chloropropane-1,2-diol.
What is the SMILES notation for 1-(3-amino-5-methylphenyl)-3-chloropropane-1,2-diol?
The canonical SMILES for 1-(3-amino-5-methylphenyl)-3-chloropropane-1,2-diol is Cc1cc(N)cc(C(O)C(O)CCl)c1.
What is the InChIKey of 1-(3-amino-5-methylphenyl)-3-chloropropane-1,2-diol?
The InChIKey is PCHDIJVTEVJBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO2/c1-6-2-7(4-8(12)3-6)10(14)9(13)5-11/h2-4,9-10,13-14H,5,12H2,1H3.
What are the key properties of 1-(3-amino-5-methylphenyl)-3-chloropropane-1,2-diol?
1-(3-amino-5-methylphenyl)-3-chloropropane-1,2-diol has a molecular weight of 215.68 g/mol, XLogP of 1.21, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-methylphenyl)-3-chloropropane-1,2-diol is sourced from PubChem (CID 171861773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).