2,4-diamino-1-(2-chloro-4,5-dimethoxyphenyl)butan-1-ol

C12H19ClN2O3 — CID 83943587

IUPAC2,4-diamino-1-(2-chloro-4,5-dimethoxyphenyl)butan-1-ol
SMILESCOc1cc(Cl)c(C(O)C(N)CCN)cc1OC
InChIInChI=1S/C12H19ClN2O3/c1-17-10-5-7(8(13)6-11(10)18-2)12(16)9(15)3-4-14/h5-6,9,12,16H,3-4,14-15H2,1-2H3
InChIKeySQLBVDBLPCDLRA-UHFFFAOYSA-N
MW274.75 g/mol
LogP1.07
Rot. Bonds6

About 2,4-diamino-1-(2-chloro-4,5-dimethoxyphenyl)butan-1-ol

2,4-diamino-1-(2-chloro-4,5-dimethoxyphenyl)butan-1-ol (PubChem CID 83943587) has the molecular formula C12H19ClN2O3 and a molecular weight of 274.75 g/mol. Its IUPAC name is 2,4-diamino-1-(2-chloro-4,5-dimethoxyphenyl)butan-1-ol.

Molecular Properties

Compound Name2,4-diamino-1-(2-chloro-4,5-dimethoxyphenyl)butan-1-ol
PubChem CID83943587
Molecular FormulaC12H19ClN2O3
Molecular Weight274.75 g/mol
Exact Mass274.11
IUPAC Name2,4-diamino-1-(2-chloro-4,5-dimethoxyphenyl)butan-1-ol
SMILESCOc1cc(Cl)c(C(O)C(N)CCN)cc1OC
InChIInChI=1S/C12H19ClN2O3/c1-17-10-5-7(8(13)6-11(10)18-2)12(16)9(15)3-4-14/h5-6,9,12,16H,3-4,14-15H2,1-2H3
InChIKeySQLBVDBLPCDLRA-UHFFFAOYSA-N
XLogP1.07
TPSA90.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diol
CID 83943166
2,4-diamino-1-(4-methoxy-2,5-dimethylphenyl)butan-1-ol
CID 83927786
2-amino-1-(2,5-dichloro-4-methoxyphenyl)ethanol
CID 82291508
4-(2-chloro-4,5-dimethoxyphenyl)pentan-1-amine
CID 83943624
2-amino-1-(2-bromo-4,5-dimethoxyphenyl)butane-1,4-diol
CID 83943810
4-amino-1-(5-chloro-2,4-dimethoxyphenyl)-2-(methylamino)butan-1-ol
CID 83943293
6-amino-6-(2-chloro-4,5-dimethoxyphenyl)hexanoic acid
CID 43447011
2-amino-5-(4-chloro-2,5-dimethoxyphenyl)hexan-3-ol
CID 83943240
ethyl 5-amino-5-(2-chloro-4,5-dimethoxyphenyl)pentanoate
CID 60860837
2-amino-1-(3,5-dichloro-2-methoxyphenyl)butane-1,4-diol
CID 83941077
2-(2,5-dichloro-4-methoxyphenyl)-2-methoxyethanamine
CID 82297325
3-amino-1-(4-chloro-3-methoxyphenyl)propan-1-ol
CID 84784431

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-1-(2-chloro-4,5-dimethoxyphenyl)butan-1-ol?
The IUPAC name of 2,4-diamino-1-(2-chloro-4,5-dimethoxyphenyl)butan-1-ol (CID 83943587) is 2,4-diamino-1-(2-chloro-4,5-dimethoxyphenyl)butan-1-ol.
What is the SMILES notation for 2,4-diamino-1-(2-chloro-4,5-dimethoxyphenyl)butan-1-ol?
The canonical SMILES for 2,4-diamino-1-(2-chloro-4,5-dimethoxyphenyl)butan-1-ol is COc1cc(Cl)c(C(O)C(N)CCN)cc1OC.
What is the InChIKey of 2,4-diamino-1-(2-chloro-4,5-dimethoxyphenyl)butan-1-ol?
The InChIKey is SQLBVDBLPCDLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O3/c1-17-10-5-7(8(13)6-11(10)18-2)12(16)9(15)3-4-14/h5-6,9,12,16H,3-4,14-15H2,1-2H3.
What are the key properties of 2,4-diamino-1-(2-chloro-4,5-dimethoxyphenyl)butan-1-ol?
2,4-diamino-1-(2-chloro-4,5-dimethoxyphenyl)butan-1-ol has a molecular weight of 274.75 g/mol, XLogP of 1.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-1-(2-chloro-4,5-dimethoxyphenyl)butan-1-ol is sourced from PubChem (CID 83943587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).