3-amino-4-[amino(3-hydroxypropyl)amino]benzonitrile

C10H14N4O — CID 126500136

IUPAC3-amino-4-[amino(3-hydroxypropyl)amino]benzonitrile
SMILESN#Cc1ccc(N(N)CCCO)c(N)c1
InChIInChI=1S/C10H14N4O/c11-7-8-2-3-10(9(12)6-8)14(13)4-1-5-15/h2-3,6,15H,1,4-5,12-13H2
InChIKeyZRNVDPZUDGFCOU-UHFFFAOYSA-N
MW206.25 g/mol
LogP0.20
Rot. Bonds4

About 3-amino-4-[amino(3-hydroxypropyl)amino]benzonitrile

3-amino-4-[amino(3-hydroxypropyl)amino]benzonitrile (PubChem CID 126500136) has the molecular formula C10H14N4O and a molecular weight of 206.25 g/mol. Its IUPAC name is 3-amino-4-[amino(3-hydroxypropyl)amino]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[amino(3-hydroxypropyl)amino]benzonitrile
PubChem CID126500136
Molecular FormulaC10H14N4O
Molecular Weight206.25 g/mol
Exact Mass206.12
IUPAC Name3-amino-4-[amino(3-hydroxypropyl)amino]benzonitrile
SMILESN#Cc1ccc(N(N)CCCO)c(N)c1
InChIInChI=1S/C10H14N4O/c11-7-8-2-3-10(9(12)6-8)14(13)4-1-5-15/h2-3,6,15H,1,4-5,12-13H2
InChIKeyZRNVDPZUDGFCOU-UHFFFAOYSA-N
XLogP0.20
TPSA99.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[methyl(propyl)amino]benzonitrile
CID 43518165
4-amino-3-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 104711488
3-amino-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile
CID 79850532
4-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]-3-(trifluoromethyl)benzonitrile
CID 87472182
4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile
CID 102846700
3-amino-4-[(4-bromophenyl)methyl-methylamino]benzonitrile
CID 61415342
3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzonitrile
CID 112656900
2-(2-amino-4-cyano-N-methylanilino)-N-methylacetamide
CID 43518183
3-amino-4-[benzyl(propyl)amino]benzonitrile
CID 43587707
3-amino-4-(4-hydroxybutan-2-ylamino)benzonitrile
CID 83177951
3-amino-4-[(1R)-1-amino-2-hydroxyethyl]benzonitrile
CID 130634446
2-amino-N-butyl-4-cyano-N-ethylbenzenesulfonamide
CID 64899980

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[amino(3-hydroxypropyl)amino]benzonitrile?
The IUPAC name of 3-amino-4-[amino(3-hydroxypropyl)amino]benzonitrile (CID 126500136) is 3-amino-4-[amino(3-hydroxypropyl)amino]benzonitrile.
What is the SMILES notation for 3-amino-4-[amino(3-hydroxypropyl)amino]benzonitrile?
The canonical SMILES for 3-amino-4-[amino(3-hydroxypropyl)amino]benzonitrile is N#Cc1ccc(N(N)CCCO)c(N)c1.
What is the InChIKey of 3-amino-4-[amino(3-hydroxypropyl)amino]benzonitrile?
The InChIKey is ZRNVDPZUDGFCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O/c11-7-8-2-3-10(9(12)6-8)14(13)4-1-5-15/h2-3,6,15H,1,4-5,12-13H2.
What are the key properties of 3-amino-4-[amino(3-hydroxypropyl)amino]benzonitrile?
3-amino-4-[amino(3-hydroxypropyl)amino]benzonitrile has a molecular weight of 206.25 g/mol, XLogP of 0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[amino(3-hydroxypropyl)amino]benzonitrile is sourced from PubChem (CID 126500136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).