3-[4-amino-N-ethyl-3-(prop-1-en-2-ylamino)anilino]propanenitrile

C14H20N4 — CID 167055822

IUPAC3-[4-amino-N-ethyl-3-(prop-1-en-2-ylamino)anilino]propanenitrile
SMILESC=C(C)Nc1cc(N(CC)CCC#N)ccc1N
InChIInChI=1S/C14H20N4/c1-4-18(9-5-8-15)12-6-7-13(16)14(10-12)17-11(2)3/h6-7,10,17H,2,4-5,9,16H2,1,3H3
InChIKeyKIFOGZPJUNGJSM-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.95
Rot. Bonds6

About 3-[4-amino-N-ethyl-3-(prop-1-en-2-ylamino)anilino]propanenitrile

3-[4-amino-N-ethyl-3-(prop-1-en-2-ylamino)anilino]propanenitrile (PubChem CID 167055822) has the molecular formula C14H20N4 and a molecular weight of 244.34 g/mol. Its IUPAC name is 3-[4-amino-N-ethyl-3-(prop-1-en-2-ylamino)anilino]propanenitrile.

Molecular Properties

Compound Name3-[4-amino-N-ethyl-3-(prop-1-en-2-ylamino)anilino]propanenitrile
PubChem CID167055822
Molecular FormulaC14H20N4
Molecular Weight244.34 g/mol
Exact Mass244.17
IUPAC Name3-[4-amino-N-ethyl-3-(prop-1-en-2-ylamino)anilino]propanenitrile
SMILESC=C(C)Nc1cc(N(CC)CCC#N)ccc1N
InChIInChI=1S/C14H20N4/c1-4-18(9-5-8-15)12-6-7-13(16)14(10-12)17-11(2)3/h6-7,10,17H,2,4-5,9,16H2,1,3H3
InChIKeyKIFOGZPJUNGJSM-UHFFFAOYSA-N
XLogP2.95
TPSA65.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-N-ethyl-3-(prop-1-en-2-ylamino)anilino]propanenitrile?
The IUPAC name of 3-[4-amino-N-ethyl-3-(prop-1-en-2-ylamino)anilino]propanenitrile (CID 167055822) is 3-[4-amino-N-ethyl-3-(prop-1-en-2-ylamino)anilino]propanenitrile.
What is the SMILES notation for 3-[4-amino-N-ethyl-3-(prop-1-en-2-ylamino)anilino]propanenitrile?
The canonical SMILES for 3-[4-amino-N-ethyl-3-(prop-1-en-2-ylamino)anilino]propanenitrile is C=C(C)Nc1cc(N(CC)CCC#N)ccc1N.
What is the InChIKey of 3-[4-amino-N-ethyl-3-(prop-1-en-2-ylamino)anilino]propanenitrile?
The InChIKey is KIFOGZPJUNGJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4/c1-4-18(9-5-8-15)12-6-7-13(16)14(10-12)17-11(2)3/h6-7,10,17H,2,4-5,9,16H2,1,3H3.
What are the key properties of 3-[4-amino-N-ethyl-3-(prop-1-en-2-ylamino)anilino]propanenitrile?
3-[4-amino-N-ethyl-3-(prop-1-en-2-ylamino)anilino]propanenitrile has a molecular weight of 244.34 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-N-ethyl-3-(prop-1-en-2-ylamino)anilino]propanenitrile is sourced from PubChem (CID 167055822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).