3-(3-amino-2-methyl-N-propan-2-ylanilino)propanenitrile

C13H19N3 — CID 63063256

IUPAC3-(3-amino-2-methyl-N-propan-2-ylanilino)propanenitrile
SMILESCc1c(N)cccc1N(CCC#N)C(C)C
InChIInChI=1S/C13H19N3/c1-10(2)16(9-5-8-14)13-7-4-6-12(15)11(13)3/h4,6-7,10H,5,9,15H2,1-3H3
InChIKeyPFCGZPMTKYWADU-UHFFFAOYSA-N
MW217.32 g/mol
LogP2.71
Rot. Bonds4

About 3-(3-amino-2-methyl-N-propan-2-ylanilino)propanenitrile

3-(3-amino-2-methyl-N-propan-2-ylanilino)propanenitrile (PubChem CID 63063256) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 3-(3-amino-2-methyl-N-propan-2-ylanilino)propanenitrile.

Molecular Properties

Compound Name3-(3-amino-2-methyl-N-propan-2-ylanilino)propanenitrile
PubChem CID63063256
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name3-(3-amino-2-methyl-N-propan-2-ylanilino)propanenitrile
SMILESCc1c(N)cccc1N(CCC#N)C(C)C
InChIInChI=1S/C13H19N3/c1-10(2)16(9-5-8-14)13-7-4-6-12(15)11(13)3/h4,6-7,10H,5,9,15H2,1-3H3
InChIKeyPFCGZPMTKYWADU-UHFFFAOYSA-N
XLogP2.71
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-amino-N-ethyl-2-methylanilino)propanenitrile
CID 63062738
2-methyl-3-N-(2-methylpropyl)-3-N-propan-2-ylbenzene-1,3-diamine
CID 63063428
2-amino-3-[2-cyanoethyl(propan-2-yl)amino]benzenesulfonamide
CID 112674800
3-N-benzyl-2-methyl-3-N-propan-2-ylbenzene-1,3-diamine
CID 63075720
3-amino-N-(2-cyanoethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 43577683
2-[2-cyanoethyl(propan-2-yl)amino]-6-methylsulfanylbenzonitrile
CID 113385454
3-(4-amino-5-chloro-2-methyl-N-propan-2-ylanilino)propanenitrile
CID 115554767
3-(6-amino-2,3-difluoro-N-propan-2-ylanilino)propanenitrile
CID 62532854
3-(2-amino-N-ethyl-6-methylanilino)propanenitrile
CID 115550305
3-[4-(1-aminoethyl)-2-bromo-N-propan-2-ylanilino]propanenitrile
CID 62910462
3-[cinnolin-4-yl(propan-2-yl)amino]propanenitrile
CID 55212208
2-amino-4-[2-cyanoethyl(propan-2-yl)amino]benzoic acid
CID 113419770

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-methyl-N-propan-2-ylanilino)propanenitrile?
The IUPAC name of 3-(3-amino-2-methyl-N-propan-2-ylanilino)propanenitrile (CID 63063256) is 3-(3-amino-2-methyl-N-propan-2-ylanilino)propanenitrile.
What is the SMILES notation for 3-(3-amino-2-methyl-N-propan-2-ylanilino)propanenitrile?
The canonical SMILES for 3-(3-amino-2-methyl-N-propan-2-ylanilino)propanenitrile is Cc1c(N)cccc1N(CCC#N)C(C)C.
What is the InChIKey of 3-(3-amino-2-methyl-N-propan-2-ylanilino)propanenitrile?
The InChIKey is PFCGZPMTKYWADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-10(2)16(9-5-8-14)13-7-4-6-12(15)11(13)3/h4,6-7,10H,5,9,15H2,1-3H3.
What are the key properties of 3-(3-amino-2-methyl-N-propan-2-ylanilino)propanenitrile?
3-(3-amino-2-methyl-N-propan-2-ylanilino)propanenitrile has a molecular weight of 217.32 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-methyl-N-propan-2-ylanilino)propanenitrile is sourced from PubChem (CID 63063256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).