2-[2-amino-5-[3-(1H-imidazol-2-yl)propylamino]phenyl]acetonitrile

C14H17N5 — CID 102624716

IUPAC2-[2-amino-5-[3-(1H-imidazol-2-yl)propylamino]phenyl]acetonitrile
SMILESN#CCc1cc(NCCCc2ncc[nH]2)ccc1N
InChIInChI=1S/C14H17N5/c15-6-5-11-10-12(3-4-13(11)16)17-7-1-2-14-18-8-9-19-14/h3-4,8-10,17H,1-2,5,7,16H2,(H,18,19)
InChIKeyGETAVQFHONLXRG-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.10
Rot. Bonds6

About 2-[2-amino-5-[3-(1H-imidazol-2-yl)propylamino]phenyl]acetonitrile

2-[2-amino-5-[3-(1H-imidazol-2-yl)propylamino]phenyl]acetonitrile (PubChem CID 102624716) has the molecular formula C14H17N5 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[2-amino-5-[3-(1H-imidazol-2-yl)propylamino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-[3-(1H-imidazol-2-yl)propylamino]phenyl]acetonitrile
PubChem CID102624716
Molecular FormulaC14H17N5
Molecular Weight255.32 g/mol
Exact Mass255.15
IUPAC Name2-[2-amino-5-[3-(1H-imidazol-2-yl)propylamino]phenyl]acetonitrile
SMILESN#CCc1cc(NCCCc2ncc[nH]2)ccc1N
InChIInChI=1S/C14H17N5/c15-6-5-11-10-12(3-4-13(11)16)17-7-1-2-14-18-8-9-19-14/h3-4,8-10,17H,1-2,5,7,16H2,(H,18,19)
InChIKeyGETAVQFHONLXRG-UHFFFAOYSA-N
XLogP2.10
TPSA90.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.10
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-(5-methyl-1H-pyrazol-4-yl)propylamino]phenyl]acetonitrile
CID 102624210
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2-[2-amino-5-(3-methylsulfanylpropylamino)phenyl]acetonitrile
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2-[2-amino-5-(2-phenylethylamino)phenyl]acetonitrile
CID 102623736
2-[2-amino-5-[2-(1,2,4-oxadiazol-5-yl)ethylamino]phenyl]acetonitrile
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2-[2-amino-5-[2-(3,5-difluorophenyl)ethylamino]phenyl]acetonitrile
CID 102624259
N-[3-[4-amino-3-(cyanomethyl)anilino]propyl]methanesulfonamide
CID 106333705
2-[2-amino-5-[2-(4-fluoro-2-methylphenyl)ethylamino]phenyl]acetonitrile
CID 102624530
2-[2-amino-5-(2-cyclopentylethylamino)phenyl]acetonitrile
CID 102623958
8-N-[3-(1H-imidazol-2-yl)propyl]isoquinoline-5,8-diamine
CID 103139262
2-[2-amino-5-[2-(cyclopenten-1-yl)ethylamino]phenyl]acetonitrile
CID 114152749
2-[2-amino-5-(methylamino)phenyl]acetonitrile
CID 102623706

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[3-(1H-imidazol-2-yl)propylamino]phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-[3-(1H-imidazol-2-yl)propylamino]phenyl]acetonitrile (CID 102624716) is 2-[2-amino-5-[3-(1H-imidazol-2-yl)propylamino]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-[3-(1H-imidazol-2-yl)propylamino]phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-[3-(1H-imidazol-2-yl)propylamino]phenyl]acetonitrile is N#CCc1cc(NCCCc2ncc[nH]2)ccc1N.
What is the InChIKey of 2-[2-amino-5-[3-(1H-imidazol-2-yl)propylamino]phenyl]acetonitrile?
The InChIKey is GETAVQFHONLXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5/c15-6-5-11-10-12(3-4-13(11)16)17-7-1-2-14-18-8-9-19-14/h3-4,8-10,17H,1-2,5,7,16H2,(H,18,19).
What are the key properties of 2-[2-amino-5-[3-(1H-imidazol-2-yl)propylamino]phenyl]acetonitrile?
2-[2-amino-5-[3-(1H-imidazol-2-yl)propylamino]phenyl]acetonitrile has a molecular weight of 255.32 g/mol, XLogP of 2.10, 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-[3-(1H-imidazol-2-yl)propylamino]phenyl]acetonitrile is sourced from PubChem (CID 102624716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).