6-amino-3-phenylhexanenitrile

C12H16N2 — CID 82404876

IUPAC6-amino-3-phenylhexanenitrile
SMILESN#CCC(CCCN)c1ccccc1
InChIInChI=1S/C12H16N2/c13-9-4-7-12(8-10-14)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-9,13H2
InChIKeyOXEINKDARGWZQA-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.42
Rot. Bonds5

About 6-amino-3-phenylhexanenitrile

6-amino-3-phenylhexanenitrile (PubChem CID 82404876) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 6-amino-3-phenylhexanenitrile.

Molecular Properties

Compound Name6-amino-3-phenylhexanenitrile
PubChem CID82404876
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name6-amino-3-phenylhexanenitrile
SMILESN#CCC(CCCN)c1ccccc1
InChIInChI=1S/C12H16N2/c13-9-4-7-12(8-10-14)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-9,13H2
InChIKeyOXEINKDARGWZQA-UHFFFAOYSA-N
XLogP2.42
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenylpentane-1,5-diamine
CID 22770284
3,4-diphenylbutanenitrile
CID 57019380
(3R)-5-oxo-3-phenylhexanenitrile
CID 134857504
3-phenyl-5-sulfanylidenehexanenitrile
CID 147282192
5-(furan-2-yl)-4-phenylpentan-1-amine
CID 140971933
(3S)-7-amino-3-phenylheptanoic acid
CID 70002010
2-phenylbutane-1,4-diamine
CID 16770348
ethyl (3S)-6-amino-3-phenylhexanoate
CID 70000941
ethyl 6-amino-3-phenylhexanoate;hydrochloride
CID 18322859
4-(4-methylphenyl)hexan-1-amine
CID 83930823
2-(4-amino-1-phenylbutyl)guanidine
CID 121451039
2-phenylundecan-1-amine
CID 57256894

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-phenylhexanenitrile?
The IUPAC name of 6-amino-3-phenylhexanenitrile (CID 82404876) is 6-amino-3-phenylhexanenitrile.
What is the SMILES notation for 6-amino-3-phenylhexanenitrile?
The canonical SMILES for 6-amino-3-phenylhexanenitrile is N#CCC(CCCN)c1ccccc1.
What is the InChIKey of 6-amino-3-phenylhexanenitrile?
The InChIKey is OXEINKDARGWZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c13-9-4-7-12(8-10-14)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-9,13H2.
What are the key properties of 6-amino-3-phenylhexanenitrile?
6-amino-3-phenylhexanenitrile has a molecular weight of 188.27 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-phenylhexanenitrile is sourced from PubChem (CID 82404876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).