4-(1-aminobut-3-enyl)-3-chlorobenzonitrile

C11H11ClN2 — CID 130062377

IUPAC4-(1-aminobut-3-enyl)-3-chlorobenzonitrile
SMILESC=CCC(N)c1ccc(C#N)cc1Cl
InChIInChI=1S/C11H11ClN2/c1-2-3-11(14)9-5-4-8(7-13)6-10(9)12/h2,4-6,11H,1,3,14H2
InChIKeyNLECPSZMUDVXCN-UHFFFAOYSA-N
MW206.68 g/mol
LogP2.79
Rot. Bonds3

About 4-(1-aminobut-3-enyl)-3-chlorobenzonitrile

4-(1-aminobut-3-enyl)-3-chlorobenzonitrile (PubChem CID 130062377) has the molecular formula C11H11ClN2 and a molecular weight of 206.68 g/mol. Its IUPAC name is 4-(1-aminobut-3-enyl)-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-(1-aminobut-3-enyl)-3-chlorobenzonitrile
PubChem CID130062377
Molecular FormulaC11H11ClN2
Molecular Weight206.68 g/mol
Exact Mass206.06
IUPAC Name4-(1-aminobut-3-enyl)-3-chlorobenzonitrile
SMILESC=CCC(N)c1ccc(C#N)cc1Cl
InChIInChI=1S/C11H11ClN2/c1-2-3-11(14)9-5-4-8(7-13)6-10(9)12/h2,4-6,11H,1,3,14H2
InChIKeyNLECPSZMUDVXCN-UHFFFAOYSA-N
XLogP2.79
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.68
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(1S)-1-amino-3-hydroxypropyl]-3-chlorobenzonitrile
CID 130744262
3-[(1S)-1-aminobut-3-enyl]benzonitrile
CID 55292155
1-(2-chlorophenyl)but-3-en-1-amine
CID 15322297
(1S)-1-(2-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 50999277
3-[(1S)-1-aminobut-3-enyl]-4-chloroaniline
CID 131122892
3-chloro-4-[(pent-4-en-2-ylamino)methyl]benzonitrile
CID 102665071
6-[(1R)-1-aminobut-3-enyl]-2,3-dichlorophenol
CID 131032181
(1R)-1-(2-bromo-4-chlorophenyl)but-3-en-1-amine
CID 131092271
1-(2-bromo-4-chlorophenyl)but-3-en-1-amine
CID 103692971
(1R)-1-(4-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171202914
(1S)-1-(2-bromo-4-chlorophenyl)but-3-en-1-amine
CID 130783678
2-[(1R)-1-aminobut-3-enyl]benzonitrile;hydrochloride
CID 171202045

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminobut-3-enyl)-3-chlorobenzonitrile?
The IUPAC name of 4-(1-aminobut-3-enyl)-3-chlorobenzonitrile (CID 130062377) is 4-(1-aminobut-3-enyl)-3-chlorobenzonitrile.
What is the SMILES notation for 4-(1-aminobut-3-enyl)-3-chlorobenzonitrile?
The canonical SMILES for 4-(1-aminobut-3-enyl)-3-chlorobenzonitrile is C=CCC(N)c1ccc(C#N)cc1Cl.
What is the InChIKey of 4-(1-aminobut-3-enyl)-3-chlorobenzonitrile?
The InChIKey is NLECPSZMUDVXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2/c1-2-3-11(14)9-5-4-8(7-13)6-10(9)12/h2,4-6,11H,1,3,14H2.
What are the key properties of 4-(1-aminobut-3-enyl)-3-chlorobenzonitrile?
4-(1-aminobut-3-enyl)-3-chlorobenzonitrile has a molecular weight of 206.68 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminobut-3-enyl)-3-chlorobenzonitrile is sourced from PubChem (CID 130062377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).