4-[(1S)-1,2-diaminoethyl]-2-methylphenol;hydrochloride

C9H15ClN2O — CID 171213095

IUPAC4-[(1S)-1,2-diaminoethyl]-2-methylphenol;hydrochloride
SMILESCc1cc([C@H](N)CN)ccc1O.Cl
InChIInChI=1S/C9H14N2O.ClH/c1-6-4-7(8(11)5-10)2-3-9(6)12;/h2-4,8,12H,5,10-11H2,1H3;1H/t8-;/m1./s1
InChIKeyJXYISUBHOGCTBN-DDWIOCJRSA-N
MW202.69 g/mol
LogP1.08
Rot. Bonds2

About 4-[(1S)-1,2-diaminoethyl]-2-methylphenol;hydrochloride

4-[(1S)-1,2-diaminoethyl]-2-methylphenol;hydrochloride (PubChem CID 171213095) has the molecular formula C9H15ClN2O and a molecular weight of 202.69 g/mol. Its IUPAC name is 4-[(1S)-1,2-diaminoethyl]-2-methylphenol;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1,2-diaminoethyl]-2-methylphenol;hydrochloride
PubChem CID171213095
Molecular FormulaC9H15ClN2O
Molecular Weight202.69 g/mol
Exact Mass202.09
IUPAC Name4-[(1S)-1,2-diaminoethyl]-2-methylphenol;hydrochloride
SMILESCc1cc([C@H](N)CN)ccc1O.Cl
InChIInChI=1S/C9H14N2O.ClH/c1-6-4-7(8(11)5-10)2-3-9(6)12;/h2-4,8,12H,5,10-11H2,1H3;1H/t8-;/m1./s1
InChIKeyJXYISUBHOGCTBN-DDWIOCJRSA-N
XLogP1.08
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.69
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-amino-3-hydroxypropyl)-2-methylphenol
CID 55282245
4-[(1S)-1-aminopentyl]-2-methylphenol
CID 171145513
4-[(1R)-1,2-diaminoethyl]-2-methoxyphenol;hydrochloride
CID 171222633
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methylphenol
CID 131361575
4-[4-amino-3-(aminomethyl)butan-2-yl]-2-methylphenol
CID 83922958
4-[(1R)-1-aminoethyl]-2-methylphenol
CID 59272894
4-[(1R)-1,2-diaminoethyl]-2,6-dimethylphenol
CID 66516147
4-(1-amino-2-cyclopropylethyl)-2-methylphenol
CID 55297167
1-(4-chloro-3-methylphenyl)ethane-1,2-diamine
CID 55274034
(1S)-1-(3-bromo-4-methylphenyl)ethane-1,2-diamine;hydrochloride
CID 171203882
4-(2-amino-1-hydroxypropyl)-2-methylphenol;hydrochloride
CID 131882584
4-[(1S)-1-amino-2-methylbutyl]-2-methylphenol;hydrochloride
CID 171232746

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1,2-diaminoethyl]-2-methylphenol;hydrochloride?
The IUPAC name of 4-[(1S)-1,2-diaminoethyl]-2-methylphenol;hydrochloride (CID 171213095) is 4-[(1S)-1,2-diaminoethyl]-2-methylphenol;hydrochloride.
What is the SMILES notation for 4-[(1S)-1,2-diaminoethyl]-2-methylphenol;hydrochloride?
The canonical SMILES for 4-[(1S)-1,2-diaminoethyl]-2-methylphenol;hydrochloride is Cc1cc([C@H](N)CN)ccc1O.Cl.
What is the InChIKey of 4-[(1S)-1,2-diaminoethyl]-2-methylphenol;hydrochloride?
The InChIKey is JXYISUBHOGCTBN-DDWIOCJRSA-N. The full InChI is InChI=1S/C9H14N2O.ClH/c1-6-4-7(8(11)5-10)2-3-9(6)12;/h2-4,8,12H,5,10-11H2,1H3;1H/t8-;/m1./s1.
What are the key properties of 4-[(1S)-1,2-diaminoethyl]-2-methylphenol;hydrochloride?
4-[(1S)-1,2-diaminoethyl]-2-methylphenol;hydrochloride has a molecular weight of 202.69 g/mol, XLogP of 1.08, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1,2-diaminoethyl]-2-methylphenol;hydrochloride is sourced from PubChem (CID 171213095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).