3-(N-[2-(1-aminopropyl)phenyl]anilino)propanenitrile

C18H21N3 — CID 115994820

IUPAC3-(N-[2-(1-aminopropyl)phenyl]anilino)propanenitrile
SMILESCCC(N)c1ccccc1N(CCC#N)c1ccccc1
InChIInChI=1S/C18H21N3/c1-2-17(20)16-11-6-7-12-18(16)21(14-8-13-19)15-9-4-3-5-10-15/h3-7,9-12,17H,2,8,14,20H2,1H3
InChIKeyDVUKTXLUENHHOF-UHFFFAOYSA-N
MW279.39 g/mol
LogP4.15
Rot. Bonds6

About 3-(N-[2-(1-aminopropyl)phenyl]anilino)propanenitrile

3-(N-[2-(1-aminopropyl)phenyl]anilino)propanenitrile (PubChem CID 115994820) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 3-(N-[2-(1-aminopropyl)phenyl]anilino)propanenitrile.

Molecular Properties

Compound Name3-(N-[2-(1-aminopropyl)phenyl]anilino)propanenitrile
PubChem CID115994820
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name3-(N-[2-(1-aminopropyl)phenyl]anilino)propanenitrile
SMILESCCC(N)c1ccccc1N(CCC#N)c1ccccc1
InChIInChI=1S/C18H21N3/c1-2-17(20)16-11-6-7-12-18(16)21(14-8-13-19)15-9-4-3-5-10-15/h3-7,9-12,17H,2,8,14,20H2,1H3
InChIKeyDVUKTXLUENHHOF-UHFFFAOYSA-N
XLogP4.15
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[(1S)-1-aminopropyl]-N-(2-methylpropyl)anilino]propanenitrile
CID 103958768
2-(1-aminopropyl)-N,N-dimethylaniline
CID 112704132
3-(N-[3-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile
CID 28946406
3-(N-(5-amino-2-methylphenyl)anilino)propanenitrile
CID 62589022
3-(N-[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]anilino)propanenitrile
CID 103938313
3-[2-(1-aminoethyl)-N-methylanilino]propanenitrile
CID 43188866
3-(N-(3-amino-5-methylphenyl)anilino)propanenitrile
CID 112646897
2-(1-aminopropyl)-N-ethyl-N-methylaniline
CID 23460228
(1S)-1-[2-(N-butylanilino)phenyl]propan-1-ol
CID 103960207
4-[N-(2-cyanoethyl)anilino]-3-fluorobenzonitrile
CID 43656974
3-(N-[5-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile
CID 114846328
3-(N-[2-bromo-4-(1-hydroxyethyl)phenyl]anilino)propanenitrile
CID 62910033

Frequently Asked Questions

What is the IUPAC name of 3-(N-[2-(1-aminopropyl)phenyl]anilino)propanenitrile?
The IUPAC name of 3-(N-[2-(1-aminopropyl)phenyl]anilino)propanenitrile (CID 115994820) is 3-(N-[2-(1-aminopropyl)phenyl]anilino)propanenitrile.
What is the SMILES notation for 3-(N-[2-(1-aminopropyl)phenyl]anilino)propanenitrile?
The canonical SMILES for 3-(N-[2-(1-aminopropyl)phenyl]anilino)propanenitrile is CCC(N)c1ccccc1N(CCC#N)c1ccccc1.
What is the InChIKey of 3-(N-[2-(1-aminopropyl)phenyl]anilino)propanenitrile?
The InChIKey is DVUKTXLUENHHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-2-17(20)16-11-6-7-12-18(16)21(14-8-13-19)15-9-4-3-5-10-15/h3-7,9-12,17H,2,8,14,20H2,1H3.
What are the key properties of 3-(N-[2-(1-aminopropyl)phenyl]anilino)propanenitrile?
3-(N-[2-(1-aminopropyl)phenyl]anilino)propanenitrile has a molecular weight of 279.39 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2-(1-aminopropyl)phenyl]anilino)propanenitrile is sourced from PubChem (CID 115994820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).