4-[(2S)-2-amino-2-(6-methylcyclohexa-1,3-dien-1-yl)ethyl]benzonitrile

C16H18N2 — CID 118675235

IUPAC4-[(2S)-2-amino-2-(6-methylcyclohexa-1,3-dien-1-yl)ethyl]benzonitrile
SMILESCC1CC=CC=C1[C@@H](N)Cc1ccc(C#N)cc1
InChIInChI=1S/C16H18N2/c1-12-4-2-3-5-15(12)16(18)10-13-6-8-14(11-17)9-7-13/h2-3,5-9,12,16H,4,10,18H2,1H3/t12?,16-/m0/s1
InChIKeyVOFDILMNHDMONR-INSVYWFGSA-N
MW238.33 g/mol
LogP2.95
Rot. Bonds3

About 4-[(2S)-2-amino-2-(6-methylcyclohexa-1,3-dien-1-yl)ethyl]benzonitrile

4-[(2S)-2-amino-2-(6-methylcyclohexa-1,3-dien-1-yl)ethyl]benzonitrile (PubChem CID 118675235) has the molecular formula C16H18N2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-[(2S)-2-amino-2-(6-methylcyclohexa-1,3-dien-1-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[(2S)-2-amino-2-(6-methylcyclohexa-1,3-dien-1-yl)ethyl]benzonitrile
PubChem CID118675235
Molecular FormulaC16H18N2
Molecular Weight238.33 g/mol
Exact Mass238.15
IUPAC Name4-[(2S)-2-amino-2-(6-methylcyclohexa-1,3-dien-1-yl)ethyl]benzonitrile
SMILESCC1CC=CC=C1[C@@H](N)Cc1ccc(C#N)cc1
InChIInChI=1S/C16H18N2/c1-12-4-2-3-5-15(12)16(18)10-13-6-8-14(11-17)9-7-13/h2-3,5-9,12,16H,4,10,18H2,1H3/t12?,16-/m0/s1
InChIKeyVOFDILMNHDMONR-INSVYWFGSA-N
XLogP2.95
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 139301254
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4-[2-(3-methyloxiran-2-yl)propyl]benzonitrile
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4-(2-aminohexyl)benzonitrile
CID 174547393
4-[(2R)-2-amino-3-pyrrolidin-1-ylpropyl]benzonitrile
CID 129196836
4-(3-amino-2-phenylbutyl)benzonitrile
CID 22270471
4-[1-cyano-2-(4-propan-2-ylphenyl)ethyl]benzonitrile
CID 82140089
4-[[(2-methylcyclopropyl)methylamino]methyl]benzonitrile
CID 115584359
4-(4-aminopentyl)benzonitrile
CID 83927457
4-[(2S)-2-(methylamino)-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzonitrile
CID 18642332
(2R)-2-[ethyl(methyl)amino]-2-(6-methylcyclohexa-1,3-dien-1-yl)acetic acid
CID 163469662

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-2-(6-methylcyclohexa-1,3-dien-1-yl)ethyl]benzonitrile?
The IUPAC name of 4-[(2S)-2-amino-2-(6-methylcyclohexa-1,3-dien-1-yl)ethyl]benzonitrile (CID 118675235) is 4-[(2S)-2-amino-2-(6-methylcyclohexa-1,3-dien-1-yl)ethyl]benzonitrile.
What is the SMILES notation for 4-[(2S)-2-amino-2-(6-methylcyclohexa-1,3-dien-1-yl)ethyl]benzonitrile?
The canonical SMILES for 4-[(2S)-2-amino-2-(6-methylcyclohexa-1,3-dien-1-yl)ethyl]benzonitrile is CC1CC=CC=C1[C@@H](N)Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[(2S)-2-amino-2-(6-methylcyclohexa-1,3-dien-1-yl)ethyl]benzonitrile?
The InChIKey is VOFDILMNHDMONR-INSVYWFGSA-N. The full InChI is InChI=1S/C16H18N2/c1-12-4-2-3-5-15(12)16(18)10-13-6-8-14(11-17)9-7-13/h2-3,5-9,12,16H,4,10,18H2,1H3/t12?,16-/m0/s1.
What are the key properties of 4-[(2S)-2-amino-2-(6-methylcyclohexa-1,3-dien-1-yl)ethyl]benzonitrile?
4-[(2S)-2-amino-2-(6-methylcyclohexa-1,3-dien-1-yl)ethyl]benzonitrile has a molecular weight of 238.33 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-amino-2-(6-methylcyclohexa-1,3-dien-1-yl)ethyl]benzonitrile is sourced from PubChem (CID 118675235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).