2-[2-amino-5-[(1-hydroxy-4-methylpentan-3-yl)amino]phenyl]acetonitrile

C14H21N3O — CID 106348212

IUPAC2-[2-amino-5-[(1-hydroxy-4-methylpentan-3-yl)amino]phenyl]acetonitrile
SMILESCC(C)C(CCO)Nc1ccc(N)c(CC#N)c1
InChIInChI=1S/C14H21N3O/c1-10(2)14(6-8-18)17-12-3-4-13(16)11(9-12)5-7-15/h3-4,9-10,14,17-18H,5-6,8,16H2,1-2H3
InChIKeyDVJIQECTCJOTGW-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.15
Rot. Bonds6

About 2-[2-amino-5-[(1-hydroxy-4-methylpentan-3-yl)amino]phenyl]acetonitrile

2-[2-amino-5-[(1-hydroxy-4-methylpentan-3-yl)amino]phenyl]acetonitrile (PubChem CID 106348212) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-[2-amino-5-[(1-hydroxy-4-methylpentan-3-yl)amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-[(1-hydroxy-4-methylpentan-3-yl)amino]phenyl]acetonitrile
PubChem CID106348212
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name2-[2-amino-5-[(1-hydroxy-4-methylpentan-3-yl)amino]phenyl]acetonitrile
SMILESCC(C)C(CCO)Nc1ccc(N)c(CC#N)c1
InChIInChI=1S/C14H21N3O/c1-10(2)14(6-8-18)17-12-3-4-13(16)11(9-12)5-7-15/h3-4,9-10,14,17-18H,5-6,8,16H2,1-2H3
InChIKeyDVJIQECTCJOTGW-UHFFFAOYSA-N
XLogP2.15
TPSA82.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[2-amino-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]acetonitrile
CID 114985453
2-[2-amino-5-(pent-4-en-2-ylamino)phenyl]acetonitrile
CID 102624678
2-[2-amino-5-(1-phenylethylamino)phenyl]acetonitrile
CID 102623713
2-[2-amino-5-(methylamino)phenyl]acetonitrile
CID 102623706
2-[2-amino-5-[(3-hydroxy-2-methylbutan-2-yl)amino]phenyl]acetonitrile
CID 102624720
2-[2-amino-5-(3,5-dimethylanilino)phenyl]acetonitrile
CID 102623816
2-[2-amino-5-(6-hydroxyhexylamino)phenyl]acetonitrile
CID 107843953
3-[(2-amino-4-pyridinyl)amino]-4-methylpentan-1-ol
CID 106358019
2-[2-amino-5-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]phenyl]acetonitrile
CID 102624625
2-[2-amino-5-(2-hydroxybutylamino)phenyl]acetonitrile
CID 102624703
3-[(6-amino-3-pyridinyl)amino]-4-methylpentan-1-ol
CID 106348304
2-[4-amino-3-(cyanomethyl)anilino]acetic acid
CID 102624226

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[(1-hydroxy-4-methylpentan-3-yl)amino]phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-[(1-hydroxy-4-methylpentan-3-yl)amino]phenyl]acetonitrile (CID 106348212) is 2-[2-amino-5-[(1-hydroxy-4-methylpentan-3-yl)amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-[(1-hydroxy-4-methylpentan-3-yl)amino]phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-[(1-hydroxy-4-methylpentan-3-yl)amino]phenyl]acetonitrile is CC(C)C(CCO)Nc1ccc(N)c(CC#N)c1.
What is the InChIKey of 2-[2-amino-5-[(1-hydroxy-4-methylpentan-3-yl)amino]phenyl]acetonitrile?
The InChIKey is DVJIQECTCJOTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-10(2)14(6-8-18)17-12-3-4-13(16)11(9-12)5-7-15/h3-4,9-10,14,17-18H,5-6,8,16H2,1-2H3.
What are the key properties of 2-[2-amino-5-[(1-hydroxy-4-methylpentan-3-yl)amino]phenyl]acetonitrile?
2-[2-amino-5-[(1-hydroxy-4-methylpentan-3-yl)amino]phenyl]acetonitrile has a molecular weight of 247.34 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[(1-hydroxy-4-methylpentan-3-yl)amino]phenyl]acetonitrile is sourced from PubChem (CID 106348212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).