1-(2-amino-3-chlorophenyl)butane-1,4-diol

C10H14ClNO2 — CID 105469278

IUPAC1-(2-amino-3-chlorophenyl)butane-1,4-diol
SMILESNc1c(Cl)cccc1C(O)CCCO
InChIInChI=1S/C10H14ClNO2/c11-8-4-1-3-7(10(8)12)9(14)5-2-6-13/h1,3-4,9,13-14H,2,5-6,12H2
InChIKeyMBFFDBUHEWPHFA-UHFFFAOYSA-N
MW215.68 g/mol
LogP1.73
Rot. Bonds4

About 1-(2-amino-3-chlorophenyl)butane-1,4-diol

1-(2-amino-3-chlorophenyl)butane-1,4-diol (PubChem CID 105469278) has the molecular formula C10H14ClNO2 and a molecular weight of 215.68 g/mol. Its IUPAC name is 1-(2-amino-3-chlorophenyl)butane-1,4-diol.

Molecular Properties

Compound Name1-(2-amino-3-chlorophenyl)butane-1,4-diol
PubChem CID105469278
Molecular FormulaC10H14ClNO2
Molecular Weight215.68 g/mol
Exact Mass215.07
IUPAC Name1-(2-amino-3-chlorophenyl)butane-1,4-diol
SMILESNc1c(Cl)cccc1C(O)CCCO
InChIInChI=1S/C10H14ClNO2/c11-8-4-1-3-7(10(8)12)9(14)5-2-6-13/h1,3-4,9,13-14H,2,5-6,12H2
InChIKeyMBFFDBUHEWPHFA-UHFFFAOYSA-N
XLogP1.73
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-amino-3-chlorophenyl)-4-hydroxybutanoic acid
CID 105487348
4-amino-1-(2,3-dichlorophenyl)butan-1-ol
CID 54426127
1-(2-amino-3-chlorophenyl)-2,2-dimethylpropan-1-ol
CID 105467275
(4S)-4-amino-4-(2,6-dichlorophenyl)butan-1-ol;hydrochloride
CID 171217462
(1R)-1-amino-1-(2-amino-3-chlorophenyl)propan-2-ol
CID 130643010
2-chloro-6-propan-2-ylaniline
CID 18981698
2-chloro-6-(difluoromethyl)aniline
CID 84656251
1-(2-amino-3-methoxyphenyl)propane-1,3-diol
CID 105450647
(1S)-1-(2,6-dichlorophenyl)propane-1,3-diol
CID 90422655
3-amino-1-(3-chloro-2-fluorophenyl)propan-1-ol
CID 81262700
(3R)-3-amino-3-(2-amino-3-chlorophenyl)propanoic acid
CID 130609315
4-(2-amino-3-chloroanilino)butan-1-ol
CID 106840311

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-chlorophenyl)butane-1,4-diol?
The IUPAC name of 1-(2-amino-3-chlorophenyl)butane-1,4-diol (CID 105469278) is 1-(2-amino-3-chlorophenyl)butane-1,4-diol.
What is the SMILES notation for 1-(2-amino-3-chlorophenyl)butane-1,4-diol?
The canonical SMILES for 1-(2-amino-3-chlorophenyl)butane-1,4-diol is Nc1c(Cl)cccc1C(O)CCCO.
What is the InChIKey of 1-(2-amino-3-chlorophenyl)butane-1,4-diol?
The InChIKey is MBFFDBUHEWPHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO2/c11-8-4-1-3-7(10(8)12)9(14)5-2-6-13/h1,3-4,9,13-14H,2,5-6,12H2.
What are the key properties of 1-(2-amino-3-chlorophenyl)butane-1,4-diol?
1-(2-amino-3-chlorophenyl)butane-1,4-diol has a molecular weight of 215.68 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-chlorophenyl)butane-1,4-diol is sourced from PubChem (CID 105469278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).