3-[(1S)-1,3-diaminopropyl]-4-hydroxybenzonitrile;hydrochloride

C10H14ClN3O — CID 171254106

IUPAC3-[(1S)-1,3-diaminopropyl]-4-hydroxybenzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(O)c([C@@H](N)CCN)c1
InChIInChI=1S/C10H13N3O.ClH/c11-4-3-9(13)8-5-7(6-12)1-2-10(8)14;/h1-2,5,9,14H,3-4,11,13H2;1H/t9-;/m0./s1
InChIKeyNXEUAPPBWGBOPS-FVGYRXGTSA-N
MW227.70 g/mol
LogP1.03
Rot. Bonds3

About 3-[(1S)-1,3-diaminopropyl]-4-hydroxybenzonitrile;hydrochloride

3-[(1S)-1,3-diaminopropyl]-4-hydroxybenzonitrile;hydrochloride (PubChem CID 171254106) has the molecular formula C10H14ClN3O and a molecular weight of 227.70 g/mol. Its IUPAC name is 3-[(1S)-1,3-diaminopropyl]-4-hydroxybenzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[(1S)-1,3-diaminopropyl]-4-hydroxybenzonitrile;hydrochloride
PubChem CID171254106
Molecular FormulaC10H14ClN3O
Molecular Weight227.70 g/mol
Exact Mass227.08
IUPAC Name3-[(1S)-1,3-diaminopropyl]-4-hydroxybenzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(O)c([C@@H](N)CCN)c1
InChIInChI=1S/C10H13N3O.ClH/c11-4-3-9(13)8-5-7(6-12)1-2-10(8)14;/h1-2,5,9,14H,3-4,11,13H2;1H/t9-;/m0./s1
InChIKeyNXEUAPPBWGBOPS-FVGYRXGTSA-N
XLogP1.03
TPSA96.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.70
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzonitrile
CID 55262887
3-[(1R)-1,3-diaminopropyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
CID 171257777
3-[(1R)-1-aminoethyl]-4-hydroxybenzonitrile
CID 121233508
3-(1-amino-3-hydroxypropyl)-4-fluorobenzonitrile
CID 55295827
3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile;hydrochloride
CID 171254104
2-[(1R)-1,3-diaminopropyl]-4-methylphenol
CID 130972220
4-(1-amino-3-hydroxypropyl)-3-fluorobenzonitrile
CID 55298049
3-[(R)-amino(cyclopropyl)methyl]-4-hydroxybenzonitrile
CID 55263376
4-amino-3-[(1S)-1-amino-3-hydroxypropyl]benzonitrile
CID 130699567
3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile
CID 131258756
2-[(1S)-1,3-diaminopropyl]phenol
CID 130872287
2-[(1R)-1,5-diaminopentyl]benzene-1,4-diol
CID 171201118

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1,3-diaminopropyl]-4-hydroxybenzonitrile;hydrochloride?
The IUPAC name of 3-[(1S)-1,3-diaminopropyl]-4-hydroxybenzonitrile;hydrochloride (CID 171254106) is 3-[(1S)-1,3-diaminopropyl]-4-hydroxybenzonitrile;hydrochloride.
What is the SMILES notation for 3-[(1S)-1,3-diaminopropyl]-4-hydroxybenzonitrile;hydrochloride?
The canonical SMILES for 3-[(1S)-1,3-diaminopropyl]-4-hydroxybenzonitrile;hydrochloride is Cl.N#Cc1ccc(O)c([C@@H](N)CCN)c1.
What is the InChIKey of 3-[(1S)-1,3-diaminopropyl]-4-hydroxybenzonitrile;hydrochloride?
The InChIKey is NXEUAPPBWGBOPS-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H13N3O.ClH/c11-4-3-9(13)8-5-7(6-12)1-2-10(8)14;/h1-2,5,9,14H,3-4,11,13H2;1H/t9-;/m0./s1.
What are the key properties of 3-[(1S)-1,3-diaminopropyl]-4-hydroxybenzonitrile;hydrochloride?
3-[(1S)-1,3-diaminopropyl]-4-hydroxybenzonitrile;hydrochloride has a molecular weight of 227.70 g/mol, XLogP of 1.03, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1,3-diaminopropyl]-4-hydroxybenzonitrile;hydrochloride is sourced from PubChem (CID 171254106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).