4-(1-aminopropan-2-ylamino)-3-methylbenzonitrile

C11H15N3 — CID 63733387

IUPAC4-(1-aminopropan-2-ylamino)-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1NC(C)CN
InChIInChI=1S/C11H15N3/c1-8-5-10(7-13)3-4-11(8)14-9(2)6-12/h3-5,9,14H,6,12H2,1-2H3
InChIKeyFBGZVVWZGJIPOY-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.63
Rot. Bonds3

About 4-(1-aminopropan-2-ylamino)-3-methylbenzonitrile

4-(1-aminopropan-2-ylamino)-3-methylbenzonitrile (PubChem CID 63733387) has the molecular formula C11H15N3 and a molecular weight of 189.26 g/mol. Its IUPAC name is 4-(1-aminopropan-2-ylamino)-3-methylbenzonitrile.

Molecular Properties

Compound Name4-(1-aminopropan-2-ylamino)-3-methylbenzonitrile
PubChem CID63733387
Molecular FormulaC11H15N3
Molecular Weight189.26 g/mol
Exact Mass189.13
IUPAC Name4-(1-aminopropan-2-ylamino)-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1NC(C)CN
InChIInChI=1S/C11H15N3/c1-8-5-10(7-13)3-4-11(8)14-9(2)6-12/h3-5,9,14H,6,12H2,1-2H3
InChIKeyFBGZVVWZGJIPOY-UHFFFAOYSA-N
XLogP1.63
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 ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-(2-methylpentan-3-ylamino)benzonitrile
CID 61472529
2-N-(4-iodo-2-methylphenyl)propane-1,2-diamine
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3-(1-aminopropan-2-ylamino)benzonitrile
CID 82503421
1-N-(1-aminopropan-2-yl)-4-N,4-N,2-trimethylbenzene-1,4-diamine
CID 103388013
3-methyl-4-(methylamino)benzonitrile
CID 23343732
4-methyl-3-(5-methylhexan-2-ylamino)benzonitrile
CID 63477258
3-amino-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93094061
3-[[(2S)-1-methoxypropan-2-yl]amino]-4-methylbenzonitrile
CID 94474811
3-amino-4-[[(2S)-pentan-2-yl]amino]benzonitrile
CID 93094065
4-(ethoxyamino)-3-methylbenzonitrile
CID 123976068
3-methyl-4-(1-pyridin-2-ylethylamino)benzonitrile
CID 60929772
3-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93270606

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminopropan-2-ylamino)-3-methylbenzonitrile?
The IUPAC name of 4-(1-aminopropan-2-ylamino)-3-methylbenzonitrile (CID 63733387) is 4-(1-aminopropan-2-ylamino)-3-methylbenzonitrile.
What is the SMILES notation for 4-(1-aminopropan-2-ylamino)-3-methylbenzonitrile?
The canonical SMILES for 4-(1-aminopropan-2-ylamino)-3-methylbenzonitrile is Cc1cc(C#N)ccc1NC(C)CN.
What is the InChIKey of 4-(1-aminopropan-2-ylamino)-3-methylbenzonitrile?
The InChIKey is FBGZVVWZGJIPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3/c1-8-5-10(7-13)3-4-11(8)14-9(2)6-12/h3-5,9,14H,6,12H2,1-2H3.
What are the key properties of 4-(1-aminopropan-2-ylamino)-3-methylbenzonitrile?
4-(1-aminopropan-2-ylamino)-3-methylbenzonitrile has a molecular weight of 189.26 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminopropan-2-ylamino)-3-methylbenzonitrile is sourced from PubChem (CID 63733387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).