4-(1,3-diaminopropan-2-ylamino)benzonitrile

C10H14N4 — CID 130964172

IUPAC4-(1,3-diaminopropan-2-ylamino)benzonitrile
SMILESN#Cc1ccc(NC(CN)CN)cc1
InChIInChI=1S/C10H14N4/c11-5-8-1-3-9(4-2-8)14-10(6-12)7-13/h1-4,10,14H,6-7,12-13H2
InChIKeyMEUVIDRWLMFOKC-UHFFFAOYSA-N
MW190.25 g/mol
LogP0.26
Rot. Bonds4

About 4-(1,3-diaminopropan-2-ylamino)benzonitrile

4-(1,3-diaminopropan-2-ylamino)benzonitrile (PubChem CID 130964172) has the molecular formula C10H14N4 and a molecular weight of 190.25 g/mol. Its IUPAC name is 4-(1,3-diaminopropan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name4-(1,3-diaminopropan-2-ylamino)benzonitrile
PubChem CID130964172
Molecular FormulaC10H14N4
Molecular Weight190.25 g/mol
Exact Mass190.12
IUPAC Name4-(1,3-diaminopropan-2-ylamino)benzonitrile
SMILESN#Cc1ccc(NC(CN)CN)cc1
InChIInChI=1S/C10H14N4/c11-5-8-1-3-9(4-2-8)14-10(6-12)7-13/h1-4,10,14H,6-7,12-13H2
InChIKeyMEUVIDRWLMFOKC-UHFFFAOYSA-N
XLogP0.26
TPSA87.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-methylsulfanylbutan-2-ylamino)benzonitrile
CID 115899436
4-[1-(4-cyanoanilino)ethyl]benzonitrile
CID 43195294
4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]benzonitrile
CID 133328023
azane;benzene-1,4-dicarbonitrile
CID 174336566
[(2R)-1-amino-3-(4-cyanophenyl)propan-2-yl]carbamic acid
CID 129188135
methyl 2-(4-cyanoanilino)-3-hydroxypropanoate
CID 62005114
methyl 2-(4-cyanoanilino)propanoate
CID 43515132
4-[1-(4-aminophenyl)ethylamino]benzonitrile
CID 60869452
4-[[1-(aminomethyl)cyclopentyl]amino]benzonitrile
CID 63889602
4-[(2R)-1-aminopropan-2-yl]benzonitrile
CID 139426388
4-amino-N-(4-cyanophenyl)-3-methylbutanamide
CID 81070999
1-[(2R)-1-aminopropan-2-yl]-3-(4-cyanophenyl)urea
CID 104877168

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-diaminopropan-2-ylamino)benzonitrile?
The IUPAC name of 4-(1,3-diaminopropan-2-ylamino)benzonitrile (CID 130964172) is 4-(1,3-diaminopropan-2-ylamino)benzonitrile.
What is the SMILES notation for 4-(1,3-diaminopropan-2-ylamino)benzonitrile?
The canonical SMILES for 4-(1,3-diaminopropan-2-ylamino)benzonitrile is N#Cc1ccc(NC(CN)CN)cc1.
What is the InChIKey of 4-(1,3-diaminopropan-2-ylamino)benzonitrile?
The InChIKey is MEUVIDRWLMFOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4/c11-5-8-1-3-9(4-2-8)14-10(6-12)7-13/h1-4,10,14H,6-7,12-13H2.
What are the key properties of 4-(1,3-diaminopropan-2-ylamino)benzonitrile?
4-(1,3-diaminopropan-2-ylamino)benzonitrile has a molecular weight of 190.25 g/mol, XLogP of 0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-diaminopropan-2-ylamino)benzonitrile is sourced from PubChem (CID 130964172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).