2-chloro-4-[(1S)-1,2-diaminoethyl]-6-methoxyphenol;hydrochloride

C9H14Cl2N2O2 — CID 171215335

IUPAC2-chloro-4-[(1S)-1,2-diaminoethyl]-6-methoxyphenol;hydrochloride
SMILESCOc1cc([C@H](N)CN)cc(Cl)c1O.Cl
InChIInChI=1S/C9H13ClN2O2.ClH/c1-14-8-3-5(7(12)4-11)2-6(10)9(8)13;/h2-3,7,13H,4,11-12H2,1H3;1H/t7-;/m1./s1
InChIKeyFWHGLPBUMXYEON-OGFXRTJISA-N
MW253.13 g/mol
LogP1.43
Rot. Bonds3

About 2-chloro-4-[(1S)-1,2-diaminoethyl]-6-methoxyphenol;hydrochloride

2-chloro-4-[(1S)-1,2-diaminoethyl]-6-methoxyphenol;hydrochloride (PubChem CID 171215335) has the molecular formula C9H14Cl2N2O2 and a molecular weight of 253.13 g/mol. Its IUPAC name is 2-chloro-4-[(1S)-1,2-diaminoethyl]-6-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name2-chloro-4-[(1S)-1,2-diaminoethyl]-6-methoxyphenol;hydrochloride
PubChem CID171215335
Molecular FormulaC9H14Cl2N2O2
Molecular Weight253.13 g/mol
Exact Mass252.04
IUPAC Name2-chloro-4-[(1S)-1,2-diaminoethyl]-6-methoxyphenol;hydrochloride
SMILESCOc1cc([C@H](N)CN)cc(Cl)c1O.Cl
InChIInChI=1S/C9H13ClN2O2.ClH/c1-14-8-3-5(7(12)4-11)2-6(10)9(8)13;/h2-3,7,13H,4,11-12H2,1H3;1H/t7-;/m1./s1
InChIKeyFWHGLPBUMXYEON-OGFXRTJISA-N
XLogP1.43
TPSA81.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.13
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-dichloro-4-[(1R)-1,2-diaminoethyl]phenol;hydrochloride
CID 171224788
4-[(1S)-1-amino-3-methylbut-3-enyl]-2-chloro-6-methoxyphenol
CID 171235009
4-[(1S)-1-amino-2-cyclopropylethyl]-2-chloro-6-methoxyphenol
CID 171234989
4-[(1S)-1-aminopent-4-enyl]-2-chloro-6-methoxyphenol;hydrochloride
CID 171235008
4-[(1R)-1,2-diaminoethyl]-2-iodo-6-methoxyphenol
CID 131213942
4-[(1S)-1-amino-2,2-difluoroethyl]-2-chloro-6-methoxyphenol;hydrochloride
CID 171251487
4-[(1S)-1-amino-2,2-dimethylpropyl]-2-chloro-6-methoxyphenol;hydrochloride
CID 171244763
4-[(1R)-1-amino-2-methylbutyl]-2-chloro-6-methoxyphenol
CID 171215377
methyl (2S)-2-amino-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate;hydrochloride
CID 171215382
4-[(1R)-1-aminopropyl]-2,6-dimethoxyphenol;hydrochloride
CID 171199777
(1S)-1-(3,4,5-trimethoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171199595
4-[(1S)-1,3-diaminopropyl]-2,6-dimethoxyphenol
CID 171219296

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1S)-1,2-diaminoethyl]-6-methoxyphenol;hydrochloride?
The IUPAC name of 2-chloro-4-[(1S)-1,2-diaminoethyl]-6-methoxyphenol;hydrochloride (CID 171215335) is 2-chloro-4-[(1S)-1,2-diaminoethyl]-6-methoxyphenol;hydrochloride.
What is the SMILES notation for 2-chloro-4-[(1S)-1,2-diaminoethyl]-6-methoxyphenol;hydrochloride?
The canonical SMILES for 2-chloro-4-[(1S)-1,2-diaminoethyl]-6-methoxyphenol;hydrochloride is COc1cc([C@H](N)CN)cc(Cl)c1O.Cl.
What is the InChIKey of 2-chloro-4-[(1S)-1,2-diaminoethyl]-6-methoxyphenol;hydrochloride?
The InChIKey is FWHGLPBUMXYEON-OGFXRTJISA-N. The full InChI is InChI=1S/C9H13ClN2O2.ClH/c1-14-8-3-5(7(12)4-11)2-6(10)9(8)13;/h2-3,7,13H,4,11-12H2,1H3;1H/t7-;/m1./s1.
What are the key properties of 2-chloro-4-[(1S)-1,2-diaminoethyl]-6-methoxyphenol;hydrochloride?
2-chloro-4-[(1S)-1,2-diaminoethyl]-6-methoxyphenol;hydrochloride has a molecular weight of 253.13 g/mol, XLogP of 1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1S)-1,2-diaminoethyl]-6-methoxyphenol;hydrochloride is sourced from PubChem (CID 171215335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).