2-[2-amino-5-(6-hydroxyhexylamino)phenyl]acetonitrile

C14H21N3O — CID 107843953

IUPAC2-[2-amino-5-(6-hydroxyhexylamino)phenyl]acetonitrile
SMILESN#CCc1cc(NCCCCCCO)ccc1N
InChIInChI=1S/C14H21N3O/c15-8-7-12-11-13(5-6-14(12)16)17-9-3-1-2-4-10-18/h5-6,11,17-18H,1-4,7,9-10,16H2
InChIKeyBUMMYSRDDBRHBP-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.30
Rot. Bonds8

About 2-[2-amino-5-(6-hydroxyhexylamino)phenyl]acetonitrile

2-[2-amino-5-(6-hydroxyhexylamino)phenyl]acetonitrile (PubChem CID 107843953) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-[2-amino-5-(6-hydroxyhexylamino)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-(6-hydroxyhexylamino)phenyl]acetonitrile
PubChem CID107843953
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name2-[2-amino-5-(6-hydroxyhexylamino)phenyl]acetonitrile
SMILESN#CCc1cc(NCCCCCCO)ccc1N
InChIInChI=1S/C14H21N3O/c15-8-7-12-11-13(5-6-14(12)16)17-9-3-1-2-4-10-18/h5-6,11,17-18H,1-4,7,9-10,16H2
InChIKeyBUMMYSRDDBRHBP-UHFFFAOYSA-N
XLogP2.30
TPSA82.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-5-(3-methylsulfanylpropylamino)phenyl]acetonitrile
CID 102624367
N-[3-[4-amino-3-(cyanomethyl)anilino]propyl]methanesulfonamide
CID 106333705
2-[2-amino-5-(2-phenylethylamino)phenyl]acetonitrile
CID 102623736
2-[4-amino-3-(cyanomethyl)anilino]acetic acid
CID 102624226
2-[2-amino-5-[2-(3,5-difluorophenyl)ethylamino]phenyl]acetonitrile
CID 102624259
2-[2-amino-5-(2-hydroxybutylamino)phenyl]acetonitrile
CID 102624703
2-[2-amino-5-(2-cyclopentylethylamino)phenyl]acetonitrile
CID 102623958
2-[2-amino-5-[3-(1H-imidazol-2-yl)propylamino]phenyl]acetonitrile
CID 102624716
2-[2-amino-5-(methylamino)phenyl]acetonitrile
CID 102623706
2-[2-amino-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]phenyl]acetonitrile
CID 102624210
5-(4-amino-3-methoxyanilino)pentan-1-ol
CID 107316403
2-[2-amino-5-(2,2,3,3-tetrafluoropropylamino)phenyl]acetonitrile
CID 106289860

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(6-hydroxyhexylamino)phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-(6-hydroxyhexylamino)phenyl]acetonitrile (CID 107843953) is 2-[2-amino-5-(6-hydroxyhexylamino)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-(6-hydroxyhexylamino)phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-(6-hydroxyhexylamino)phenyl]acetonitrile is N#CCc1cc(NCCCCCCO)ccc1N.
What is the InChIKey of 2-[2-amino-5-(6-hydroxyhexylamino)phenyl]acetonitrile?
The InChIKey is BUMMYSRDDBRHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c15-8-7-12-11-13(5-6-14(12)16)17-9-3-1-2-4-10-18/h5-6,11,17-18H,1-4,7,9-10,16H2.
What are the key properties of 2-[2-amino-5-(6-hydroxyhexylamino)phenyl]acetonitrile?
2-[2-amino-5-(6-hydroxyhexylamino)phenyl]acetonitrile has a molecular weight of 247.34 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(6-hydroxyhexylamino)phenyl]acetonitrile is sourced from PubChem (CID 107843953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).