2-amino-1-(4-chloro-3-methylphenyl)butane-1,4-diol

C11H16ClNO2 — CID 83937351

IUPAC2-amino-1-(4-chloro-3-methylphenyl)butane-1,4-diol
SMILESCc1cc(C(O)C(N)CCO)ccc1Cl
InChIInChI=1S/C11H16ClNO2/c1-7-6-8(2-3-9(7)12)11(15)10(13)4-5-14/h2-3,6,10-11,14-15H,4-5,13H2,1H3
InChIKeyDULQYKSWGIEEHR-UHFFFAOYSA-N
MW229.71 g/mol
LogP1.39
Rot. Bonds4

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

2-amino-1-(4-chloro-3-methylphenyl)butane-1,4-diol (PubChem CID 83937351) has the molecular formula C11H16ClNO2 and a molecular weight of 229.71 g/mol. Its IUPAC name is 2-amino-1-(4-chloro-3-methylphenyl)butane-1,4-diol.

Molecular Properties

Compound Name2-amino-1-(4-chloro-3-methylphenyl)butane-1,4-diol
PubChem CID83937351
Molecular FormulaC11H16ClNO2
Molecular Weight229.71 g/mol
Exact Mass229.09
IUPAC Name2-amino-1-(4-chloro-3-methylphenyl)butane-1,4-diol
SMILESCc1cc(C(O)C(N)CCO)ccc1Cl
InChIInChI=1S/C11H16ClNO2/c1-7-6-8(2-3-9(7)12)11(15)10(13)4-5-14/h2-3,6,10-11,14-15H,4-5,13H2,1H3
InChIKeyDULQYKSWGIEEHR-UHFFFAOYSA-N
XLogP1.39
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 44531849
(1R,2R)-2-(tert-butylamino)-1-[4-chloro-3-(trifluoromethyl)phenyl]propan-1-ol
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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-chloro-3-methylphenyl)butane-1,4-diol?
The IUPAC name of 2-amino-1-(4-chloro-3-methylphenyl)butane-1,4-diol (CID 83937351) is 2-amino-1-(4-chloro-3-methylphenyl)butane-1,4-diol.
What is the SMILES notation for 2-amino-1-(4-chloro-3-methylphenyl)butane-1,4-diol?
The canonical SMILES for 2-amino-1-(4-chloro-3-methylphenyl)butane-1,4-diol is Cc1cc(C(O)C(N)CCO)ccc1Cl.
What is the InChIKey of 2-amino-1-(4-chloro-3-methylphenyl)butane-1,4-diol?
The InChIKey is DULQYKSWGIEEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2/c1-7-6-8(2-3-9(7)12)11(15)10(13)4-5-14/h2-3,6,10-11,14-15H,4-5,13H2,1H3.
What are the key properties of 2-amino-1-(4-chloro-3-methylphenyl)butane-1,4-diol?
2-amino-1-(4-chloro-3-methylphenyl)butane-1,4-diol has a molecular weight of 229.71 g/mol, XLogP of 1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-chloro-3-methylphenyl)butane-1,4-diol is sourced from PubChem (CID 83937351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).