3-amino-4-[[(2S)-butan-2-yl]amino]benzonitrile

C11H15N3 — CID 93094061

IUPAC3-amino-4-[[(2S)-butan-2-yl]amino]benzonitrile
SMILESCC[C@H](C)Nc1ccc(C#N)cc1N
InChIInChI=1S/C11H15N3/c1-3-8(2)14-11-5-4-9(7-12)6-10(11)13/h4-6,8,14H,3,13H2,1-2H3/t8-/m0/s1
InChIKeyATNYJXYVYIWWSR-QMMMGPOBSA-N
MW189.26 g/mol
LogP2.35
Rot. Bonds3

About 3-amino-4-[[(2S)-butan-2-yl]amino]benzonitrile

3-amino-4-[[(2S)-butan-2-yl]amino]benzonitrile (PubChem CID 93094061) has the molecular formula C11H15N3 and a molecular weight of 189.26 g/mol. Its IUPAC name is 3-amino-4-[[(2S)-butan-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[[(2S)-butan-2-yl]amino]benzonitrile
PubChem CID93094061
Molecular FormulaC11H15N3
Molecular Weight189.26 g/mol
Exact Mass189.13
IUPAC Name3-amino-4-[[(2S)-butan-2-yl]amino]benzonitrile
SMILESCC[C@H](C)Nc1ccc(C#N)cc1N
InChIInChI=1S/C11H15N3/c1-3-8(2)14-11-5-4-9(7-12)6-10(11)13/h4-6,8,14H,3,13H2,1-2H3/t8-/m0/s1
InChIKeyATNYJXYVYIWWSR-QMMMGPOBSA-N
XLogP2.35
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[[(2S)-pentan-2-yl]amino]benzonitrile
CID 93094065
3-amino-4-(hexan-2-ylamino)benzonitrile
CID 62196415
3-amino-4-(4-hydroxybutan-2-ylamino)benzonitrile
CID 83177951
3-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93270606
4-amino-3-(4-methylhexan-2-ylamino)benzonitrile
CID 104712068
3-amino-4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzonitrile
CID 54953458
3-amino-4-(octan-4-ylamino)benzonitrile
CID 114137975
3-amino-4-(1-cyclohexylpropylamino)benzonitrile
CID 62405724
2-(2-amino-4-cyanoanilino)-N-ethyl-N-methylpropanamide
CID 103106779
4-(1-aminopropan-2-ylamino)-3-methylbenzonitrile
CID 63733387
3-amino-4-(dicyclopropylmethylamino)benzonitrile
CID 54958712
4-amino-3-(1-methoxypropan-2-ylamino)benzonitrile
CID 104711374

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[(2S)-butan-2-yl]amino]benzonitrile?
The IUPAC name of 3-amino-4-[[(2S)-butan-2-yl]amino]benzonitrile (CID 93094061) is 3-amino-4-[[(2S)-butan-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-amino-4-[[(2S)-butan-2-yl]amino]benzonitrile?
The canonical SMILES for 3-amino-4-[[(2S)-butan-2-yl]amino]benzonitrile is CC[C@H](C)Nc1ccc(C#N)cc1N.
What is the InChIKey of 3-amino-4-[[(2S)-butan-2-yl]amino]benzonitrile?
The InChIKey is ATNYJXYVYIWWSR-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15N3/c1-3-8(2)14-11-5-4-9(7-12)6-10(11)13/h4-6,8,14H,3,13H2,1-2H3/t8-/m0/s1.
What are the key properties of 3-amino-4-[[(2S)-butan-2-yl]amino]benzonitrile?
3-amino-4-[[(2S)-butan-2-yl]amino]benzonitrile has a molecular weight of 189.26 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[(2S)-butan-2-yl]amino]benzonitrile is sourced from PubChem (CID 93094061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).