2-amino-1-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diol

C12H18ClNO4 — CID 83943166

IUPAC2-amino-1-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diol
SMILESCOc1cc(C(O)C(N)CCO)c(OC)cc1Cl
InChIInChI=1S/C12H18ClNO4/c1-17-10-6-8(13)11(18-2)5-7(10)12(16)9(14)3-4-15/h5-6,9,12,15-16H,3-4,14H2,1-2H3
InChIKeyKRIHPLQWNARKQR-UHFFFAOYSA-N
MW275.73 g/mol
LogP1.10
Rot. Bonds6

About 2-amino-1-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diol

2-amino-1-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diol (PubChem CID 83943166) has the molecular formula C12H18ClNO4 and a molecular weight of 275.73 g/mol. Its IUPAC name is 2-amino-1-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diol.

Molecular Properties

Compound Name2-amino-1-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diol
PubChem CID83943166
Molecular FormulaC12H18ClNO4
Molecular Weight275.73 g/mol
Exact Mass275.09
IUPAC Name2-amino-1-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diol
SMILESCOc1cc(C(O)C(N)CCO)c(OC)cc1Cl
InChIInChI=1S/C12H18ClNO4/c1-17-10-6-8(13)11(18-2)5-7(10)12(16)9(14)3-4-15/h5-6,9,12,15-16H,3-4,14H2,1-2H3
InChIKeyKRIHPLQWNARKQR-UHFFFAOYSA-N
XLogP1.10
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.73
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-diamino-1-(2-chloro-4,5-dimethoxyphenyl)butan-1-ol
CID 83943587
2-amino-1-(2-bromo-4,5-dimethoxyphenyl)butane-1,4-diol
CID 83943810
2-amino-5-(4-chloro-2,5-dimethoxyphenyl)hexan-3-ol
CID 83943240
2-amino-1-(5-bromo-2-methoxyphenyl)butane-1,4-diol
CID 83933754
2-amino-1-(3,5-dichloro-2-methoxyphenyl)butane-1,4-diol
CID 83941077
3-(4-chloro-2,5-dimethoxyphenyl)-3-(methylamino)propan-1-ol
CID 83943179
2-amino-1-(2,5-dichloro-4-methoxyphenyl)ethanol
CID 82291508
1-(4-chloro-2,5-dimethoxyphenyl)propan-1-ol
CID 82268059
4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid
CID 117436981
4-amino-1-(5-chloro-2,4-dimethoxyphenyl)-2-(methylamino)butan-1-ol
CID 83943293
4-amino-3-(2,4,5-trimethoxyphenyl)pentan-1-ol
CID 66092622
5-amino-2-(5-chloro-2,4-dimethoxyphenyl)octan-4-ol
CID 83943374

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diol?
The IUPAC name of 2-amino-1-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diol (CID 83943166) is 2-amino-1-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diol.
What is the SMILES notation for 2-amino-1-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diol?
The canonical SMILES for 2-amino-1-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diol is COc1cc(C(O)C(N)CCO)c(OC)cc1Cl.
What is the InChIKey of 2-amino-1-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diol?
The InChIKey is KRIHPLQWNARKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO4/c1-17-10-6-8(13)11(18-2)5-7(10)12(16)9(14)3-4-15/h5-6,9,12,15-16H,3-4,14H2,1-2H3.
What are the key properties of 2-amino-1-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diol?
2-amino-1-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diol has a molecular weight of 275.73 g/mol, XLogP of 1.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diol is sourced from PubChem (CID 83943166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).