5-(4-aminobut-1-enyl)-2-methoxybenzonitrile

C12H14N2O — CID 170487372

IUPAC5-(4-aminobut-1-enyl)-2-methoxybenzonitrile
SMILESCOc1ccc(C=CCCN)cc1C#N
InChIInChI=1S/C12H14N2O/c1-15-12-6-5-10(4-2-3-7-13)8-11(12)9-14/h2,4-6,8H,3,7,13H2,1H3
InChIKeyTVCSFSXHIOMWJN-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.93
Rot. Bonds4

About 5-(4-aminobut-1-enyl)-2-methoxybenzonitrile

5-(4-aminobut-1-enyl)-2-methoxybenzonitrile (PubChem CID 170487372) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 5-(4-aminobut-1-enyl)-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-(4-aminobut-1-enyl)-2-methoxybenzonitrile
PubChem CID170487372
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name5-(4-aminobut-1-enyl)-2-methoxybenzonitrile
SMILESCOc1ccc(C=CCCN)cc1C#N
InChIInChI=1S/C12H14N2O/c1-15-12-6-5-10(4-2-3-7-13)8-11(12)9-14/h2,4-6,8H,3,7,13H2,1H3
InChIKeyTVCSFSXHIOMWJN-UHFFFAOYSA-N
XLogP1.93
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-ethoxy-3-methoxyphenyl)but-3-en-1-amine
CID 76996860
4-(4-bromobut-1-enyl)-2-methoxybenzonitrile
CID 170497897
4-(4-hydroxybut-1-enyl)-2-methoxybenzonitrile
CID 170477013
5-(3-amino-2-methylprop-1-enyl)-2-methoxybenzonitrile
CID 79329259
4-[4-(difluoromethoxy)-3-methoxyphenyl]but-3-en-1-amine
CID 76996810
4-(4-aminobut-1-enyl)-2-phenylmethoxybenzonitrile
CID 170487913
4-(3-bromoprop-1-enyl)-2-methoxybenzonitrile
CID 169475907
(E)-4-[3-(difluoromethoxy)-4-methoxyphenyl]but-3-en-1-amine
CID 63970735
4-(4-aminobut-1-enyl)-2-methoxybenzaldehyde
CID 170487189
2-methoxy-5-[(E)-3-(methylamino)but-1-enyl]benzonitrile
CID 103092018
1,2-dimethoxy-4-[(E)-pent-1-enyl]benzene
CID 12892889
5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride
CID 71756830

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminobut-1-enyl)-2-methoxybenzonitrile?
The IUPAC name of 5-(4-aminobut-1-enyl)-2-methoxybenzonitrile (CID 170487372) is 5-(4-aminobut-1-enyl)-2-methoxybenzonitrile.
What is the SMILES notation for 5-(4-aminobut-1-enyl)-2-methoxybenzonitrile?
The canonical SMILES for 5-(4-aminobut-1-enyl)-2-methoxybenzonitrile is COc1ccc(C=CCCN)cc1C#N.
What is the InChIKey of 5-(4-aminobut-1-enyl)-2-methoxybenzonitrile?
The InChIKey is TVCSFSXHIOMWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-15-12-6-5-10(4-2-3-7-13)8-11(12)9-14/h2,4-6,8H,3,7,13H2,1H3.
What are the key properties of 5-(4-aminobut-1-enyl)-2-methoxybenzonitrile?
5-(4-aminobut-1-enyl)-2-methoxybenzonitrile has a molecular weight of 202.26 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminobut-1-enyl)-2-methoxybenzonitrile is sourced from PubChem (CID 170487372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).