3-(butylamino)prop-2-enenitrile

C7H12N2 — CID 72742325

IUPAC3-(butylamino)prop-2-enenitrile
SMILESCCCCNC=CC#N
InChIInChI=1S/C7H12N2/c1-2-3-6-9-7-4-5-8/h4,7,9H,2-3,6H2,1H3
InChIKeyMJFKQPSOLTUTKJ-UHFFFAOYSA-N
MW124.19 g/mol
LogP1.41
Rot. Bonds4

About 3-(butylamino)prop-2-enenitrile

3-(butylamino)prop-2-enenitrile (PubChem CID 72742325) has the molecular formula C7H12N2 and a molecular weight of 124.19 g/mol. Its IUPAC name is 3-(butylamino)prop-2-enenitrile.

Molecular Properties

Compound Name3-(butylamino)prop-2-enenitrile
PubChem CID72742325
Molecular FormulaC7H12N2
Molecular Weight124.19 g/mol
Exact Mass124.10
IUPAC Name3-(butylamino)prop-2-enenitrile
SMILESCCCCNC=CC#N
InChIInChI=1S/C7H12N2/c1-2-3-6-9-7-4-5-8/h4,7,9H,2-3,6H2,1H3
InChIKeyMJFKQPSOLTUTKJ-UHFFFAOYSA-N
XLogP1.41
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.19
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

N-[(Z)-prop-1-enyl]butan-1-amine;hydrochloride
CID 155386261
(Z)-N-butylhex-1-en-1-amine
CID 146262840
(Z)-N-butyl-3-methylpent-1-en-1-amine
CID 89217712
2-[(1E,3E)-4-(hexylamino)buta-1,3-dienyl]iminoacetonitrile
CID 22948403
N-tridecylprop-1-ene-1,3-diamine
CID 173118910
N-tetradecylprop-1-ene-1,3-diamine
CID 173093162
(1Z,3Z)-N-butylhexa-1,3,5-trien-1-amine
CID 89185045
N-[(E)-prop-1-enyl]dodecan-1-amine
CID 88674859
3-[[(E)-hept-1-enyl]amino]propanenitrile
CID 101282817
(E)-undec-2-enenitrile
CID 6538104
(2E,8E)-tetradeca-2,8-dienenitrile
CID 129206648
N-butylformamide;prop-1-yne
CID 88728632

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)prop-2-enenitrile?
The IUPAC name of 3-(butylamino)prop-2-enenitrile (CID 72742325) is 3-(butylamino)prop-2-enenitrile.
What is the SMILES notation for 3-(butylamino)prop-2-enenitrile?
The canonical SMILES for 3-(butylamino)prop-2-enenitrile is CCCCNC=CC#N.
What is the InChIKey of 3-(butylamino)prop-2-enenitrile?
The InChIKey is MJFKQPSOLTUTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2/c1-2-3-6-9-7-4-5-8/h4,7,9H,2-3,6H2,1H3.
What are the key properties of 3-(butylamino)prop-2-enenitrile?
3-(butylamino)prop-2-enenitrile has a molecular weight of 124.19 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)prop-2-enenitrile is sourced from PubChem (CID 72742325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).