(3S)-3-amino-3-(4-ethylphenyl)propanenitrile

C11H14N2 — CID 95435347

IUPAC(3S)-3-amino-3-(4-ethylphenyl)propanenitrile
SMILESCCc1ccc([C@@H](N)CC#N)cc1
InChIInChI=1S/C11H14N2/c1-2-9-3-5-10(6-4-9)11(13)7-8-12/h3-6,11H,2,7,13H2,1H3/t11-/m0/s1
InChIKeyKHNOQLMQMINSHL-NSHDSACASA-N
MW174.25 g/mol
LogP2.16
Rot. Bonds3

About (3S)-3-amino-3-(4-ethylphenyl)propanenitrile

(3S)-3-amino-3-(4-ethylphenyl)propanenitrile (PubChem CID 95435347) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is (3S)-3-amino-3-(4-ethylphenyl)propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-(4-ethylphenyl)propanenitrile
PubChem CID95435347
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name(3S)-3-amino-3-(4-ethylphenyl)propanenitrile
SMILESCCc1ccc([C@@H](N)CC#N)cc1
InChIInChI=1S/C11H14N2/c1-2-9-3-5-10(6-4-9)11(13)7-8-12/h3-6,11H,2,7,13H2,1H3/t11-/m0/s1
InChIKeyKHNOQLMQMINSHL-NSHDSACASA-N
XLogP2.16
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-3-(4-propan-2-ylphenyl)propanenitrile
CID 55271456
(3S)-3-amino-3-(4-ethoxyphenyl)propanenitrile
CID 95436607
(1R)-1-(4-ethylphenyl)ethane-1,2-diamine
CID 66516086
(3R)-3-amino-3-(4-bromophenyl)propanenitrile;hydrochloride
CID 162344433
(3S)-3-amino-3-(4-iodophenyl)propanenitrile;hydrochloride
CID 171259922
(3R)-3-amino-3-(4-ethynylphenyl)propanenitrile
CID 130703519
1-(4-ethylphenyl)-N',N'-dipropylethane-1,2-diamine
CID 43094884
3-[1-(4-ethylphenyl)propylamino]pentanenitrile
CID 62648007
4-[(1S)-1-amino-2-cyanoethyl]benzoic acid
CID 130706454
(1R)-1-(4-ethylphenyl)ethanamine
CID 2063952
N-[4-[(1S)-1-amino-2-cyanoethyl]phenyl]acetamide;hydrochloride
CID 171259999
(3S)-3-amino-3-(5-ethylthiophen-2-yl)propanenitrile
CID 131198390

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(4-ethylphenyl)propanenitrile?
The IUPAC name of (3S)-3-amino-3-(4-ethylphenyl)propanenitrile (CID 95435347) is (3S)-3-amino-3-(4-ethylphenyl)propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-(4-ethylphenyl)propanenitrile?
The canonical SMILES for (3S)-3-amino-3-(4-ethylphenyl)propanenitrile is CCc1ccc([C@@H](N)CC#N)cc1.
What is the InChIKey of (3S)-3-amino-3-(4-ethylphenyl)propanenitrile?
The InChIKey is KHNOQLMQMINSHL-NSHDSACASA-N. The full InChI is InChI=1S/C11H14N2/c1-2-9-3-5-10(6-4-9)11(13)7-8-12/h3-6,11H,2,7,13H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-3-amino-3-(4-ethylphenyl)propanenitrile?
(3S)-3-amino-3-(4-ethylphenyl)propanenitrile has a molecular weight of 174.25 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(4-ethylphenyl)propanenitrile is sourced from PubChem (CID 95435347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).