(Z)-3-(methylamino)-3-[4-(2-methylcyclopenta-1,3-dien-1-yl)butylamino]prop-2-enenitrile

C14H21N3 — CID 90450923

IUPAC(Z)-3-(methylamino)-3-[4-(2-methylcyclopenta-1,3-dien-1-yl)butylamino]prop-2-enenitrile
SMILESCN/C(=C/C#N)NCCCCC1=C(C)C=CC1
InChIInChI=1S/C14H21N3/c1-12-6-5-8-13(12)7-3-4-11-17-14(16-2)9-10-15/h5-6,9,16-17H,3-4,7-8,11H2,1-2H3/b14-9-
InChIKeyNJXOXRDLYCHDMR-ZROIWOOFSA-N
MW231.34 g/mol
LogP2.61
Rot. Bonds7

About (Z)-3-(methylamino)-3-[4-(2-methylcyclopenta-1,3-dien-1-yl)butylamino]prop-2-enenitrile

(Z)-3-(methylamino)-3-[4-(2-methylcyclopenta-1,3-dien-1-yl)butylamino]prop-2-enenitrile (PubChem CID 90450923) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is (Z)-3-(methylamino)-3-[4-(2-methylcyclopenta-1,3-dien-1-yl)butylamino]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(methylamino)-3-[4-(2-methylcyclopenta-1,3-dien-1-yl)butylamino]prop-2-enenitrile
PubChem CID90450923
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name(Z)-3-(methylamino)-3-[4-(2-methylcyclopenta-1,3-dien-1-yl)butylamino]prop-2-enenitrile
SMILESCN/C(=C/C#N)NCCCCC1=C(C)C=CC1
InChIInChI=1S/C14H21N3/c1-12-6-5-8-13(12)7-3-4-11-17-14(16-2)9-10-15/h5-6,9,16-17H,3-4,7-8,11H2,1-2H3/b14-9-
InChIKeyNJXOXRDLYCHDMR-ZROIWOOFSA-N
XLogP2.61
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(methylamino)-3-[4-(2-methylcyclopenta-1,3-dien-1-yl)butylamino]prop-2-enenitrile?
The IUPAC name of (Z)-3-(methylamino)-3-[4-(2-methylcyclopenta-1,3-dien-1-yl)butylamino]prop-2-enenitrile (CID 90450923) is (Z)-3-(methylamino)-3-[4-(2-methylcyclopenta-1,3-dien-1-yl)butylamino]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(methylamino)-3-[4-(2-methylcyclopenta-1,3-dien-1-yl)butylamino]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(methylamino)-3-[4-(2-methylcyclopenta-1,3-dien-1-yl)butylamino]prop-2-enenitrile is CN/C(=C/C#N)NCCCCC1=C(C)C=CC1.
What is the InChIKey of (Z)-3-(methylamino)-3-[4-(2-methylcyclopenta-1,3-dien-1-yl)butylamino]prop-2-enenitrile?
The InChIKey is NJXOXRDLYCHDMR-ZROIWOOFSA-N. The full InChI is InChI=1S/C14H21N3/c1-12-6-5-8-13(12)7-3-4-11-17-14(16-2)9-10-15/h5-6,9,16-17H,3-4,7-8,11H2,1-2H3/b14-9-.
What are the key properties of (Z)-3-(methylamino)-3-[4-(2-methylcyclopenta-1,3-dien-1-yl)butylamino]prop-2-enenitrile?
(Z)-3-(methylamino)-3-[4-(2-methylcyclopenta-1,3-dien-1-yl)butylamino]prop-2-enenitrile has a molecular weight of 231.34 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(methylamino)-3-[4-(2-methylcyclopenta-1,3-dien-1-yl)butylamino]prop-2-enenitrile is sourced from PubChem (CID 90450923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).