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

C12H17N3 — CID 93094065

IUPAC3-amino-4-[[(2S)-pentan-2-yl]amino]benzonitrile
SMILESCCC[C@H](C)Nc1ccc(C#N)cc1N
InChIInChI=1S/C12H17N3/c1-3-4-9(2)15-12-6-5-10(8-13)7-11(12)14/h5-7,9,15H,3-4,14H2,1-2H3/t9-/m0/s1
InChIKeyTTWILBHHWHGNFZ-VIFPVBQESA-N
MW203.29 g/mol
LogP2.74
Rot. Bonds4

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

3-amino-4-[[(2S)-pentan-2-yl]amino]benzonitrile (PubChem CID 93094065) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 3-amino-4-[[(2S)-pentan-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[[(2S)-pentan-2-yl]amino]benzonitrile
PubChem CID93094065
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name3-amino-4-[[(2S)-pentan-2-yl]amino]benzonitrile
SMILESCCC[C@H](C)Nc1ccc(C#N)cc1N
InChIInChI=1S/C12H17N3/c1-3-4-9(2)15-12-6-5-10(8-13)7-11(12)14/h5-7,9,15H,3-4,14H2,1-2H3/t9-/m0/s1
InChIKeyTTWILBHHWHGNFZ-VIFPVBQESA-N
XLogP2.74
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.74
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-(hexan-2-ylamino)benzonitrile
CID 62196415
3-amino-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93094061
3-amino-4-(4-hydroxybutan-2-ylamino)benzonitrile
CID 83177951
3-amino-4-(octan-4-ylamino)benzonitrile
CID 114137975
3-amino-4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzonitrile
CID 54953458
3-bromo-4-(octan-2-ylamino)benzonitrile
CID 43722804
2-(2-amino-4-cyanoanilino)-N-ethyl-N-methylpropanamide
CID 103106779
3-chloro-4-(5-methylhexan-2-ylamino)benzonitrile
CID 63926297
4-amino-3-(4-methylhexan-2-ylamino)benzonitrile
CID 104712068
4,5-dimethyl-2-N-pentan-2-ylbenzene-1,2-diamine
CID 107886633
4-(octan-2-ylamino)-3-(trifluoromethyl)benzonitrile
CID 43687065
3-amino-4-(1-cyclohexylpropylamino)benzonitrile
CID 62405724

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[(2S)-pentan-2-yl]amino]benzonitrile?
The IUPAC name of 3-amino-4-[[(2S)-pentan-2-yl]amino]benzonitrile (CID 93094065) is 3-amino-4-[[(2S)-pentan-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-amino-4-[[(2S)-pentan-2-yl]amino]benzonitrile?
The canonical SMILES for 3-amino-4-[[(2S)-pentan-2-yl]amino]benzonitrile is CCC[C@H](C)Nc1ccc(C#N)cc1N.
What is the InChIKey of 3-amino-4-[[(2S)-pentan-2-yl]amino]benzonitrile?
The InChIKey is TTWILBHHWHGNFZ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17N3/c1-3-4-9(2)15-12-6-5-10(8-13)7-11(12)14/h5-7,9,15H,3-4,14H2,1-2H3/t9-/m0/s1.
What are the key properties of 3-amino-4-[[(2S)-pentan-2-yl]amino]benzonitrile?
3-amino-4-[[(2S)-pentan-2-yl]amino]benzonitrile has a molecular weight of 203.29 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[(2S)-pentan-2-yl]amino]benzonitrile is sourced from PubChem (CID 93094065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).