3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]butanenitrile

C12H17N3O — CID 63225258

IUPAC3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]butanenitrile
SMILESCC(CC#N)N(C)Cc1cc(N)ccc1O
InChIInChI=1S/C12H17N3O/c1-9(5-6-13)15(2)8-10-7-11(14)3-4-12(10)16/h3-4,7,9,16H,5,8,14H2,1-2H3
InChIKeyUGDNDBOVCIYOBE-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.71
Rot. Bonds4

About 3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]butanenitrile

3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]butanenitrile (PubChem CID 63225258) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]butanenitrile
PubChem CID63225258
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]butanenitrile
SMILESCC(CC#N)N(C)Cc1cc(N)ccc1O
InChIInChI=1S/C12H17N3O/c1-9(5-6-13)15(2)8-10-7-11(14)3-4-12(10)16/h3-4,7,9,16H,5,8,14H2,1-2H3
InChIKeyUGDNDBOVCIYOBE-UHFFFAOYSA-N
XLogP1.71
TPSA73.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-amino-2-chlorophenyl)methyl-methylamino]butanenitrile
CID 63225451
3-[(4-aminophenyl)methyl-methylamino]butanenitrile
CID 63225440
3-[(2,5-difluorophenyl)methyl-methylamino]butanenitrile
CID 55218439
3-[methyl-[(2-methylphenyl)methyl]amino]butanenitrile
CID 61360593
(3S)-3-[(2,4-difluorophenyl)methyl-methylamino]butanenitrile
CID 94828068
4-amino-2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]phenol
CID 54980602
3-[[4-(hydroxymethyl)phenyl]methyl-methylamino]butanenitrile
CID 112631310
3-chloro-4-[[1-cyanopropan-2-yl(methyl)amino]methyl]benzonitrile
CID 102665227
4-amino-2-(2-methylpropyl)phenol
CID 56609860
4-[[butan-2-yl(methyl)amino]methyl]-3-fluoroaniline
CID 64768257
3-[(2-bromo-5-methoxyphenyl)methyl-methylamino]butanenitrile
CID 65323331
4-amino-2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]phenol
CID 62978067

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]butanenitrile?
The IUPAC name of 3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]butanenitrile (CID 63225258) is 3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]butanenitrile.
What is the SMILES notation for 3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]butanenitrile?
The canonical SMILES for 3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]butanenitrile is CC(CC#N)N(C)Cc1cc(N)ccc1O.
What is the InChIKey of 3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]butanenitrile?
The InChIKey is UGDNDBOVCIYOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-9(5-6-13)15(2)8-10-7-11(14)3-4-12(10)16/h3-4,7,9,16H,5,8,14H2,1-2H3.
What are the key properties of 3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]butanenitrile?
3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]butanenitrile has a molecular weight of 219.29 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]butanenitrile is sourced from PubChem (CID 63225258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).