4-(4-aminobut-1-enyl)-2-phenylmethoxybenzonitrile

C18H18N2O — CID 170487913

IUPAC4-(4-aminobut-1-enyl)-2-phenylmethoxybenzonitrile
SMILESN#Cc1ccc(C=CCCN)cc1OCc1ccccc1
InChIInChI=1S/C18H18N2O/c19-11-5-4-6-15-9-10-17(13-20)18(12-15)21-14-16-7-2-1-3-8-16/h1-4,6-10,12H,5,11,14,19H2
InChIKeyGPMIQNRVRWZXFB-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.50
Rot. Bonds6

About 4-(4-aminobut-1-enyl)-2-phenylmethoxybenzonitrile

4-(4-aminobut-1-enyl)-2-phenylmethoxybenzonitrile (PubChem CID 170487913) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 4-(4-aminobut-1-enyl)-2-phenylmethoxybenzonitrile.

Molecular Properties

Compound Name4-(4-aminobut-1-enyl)-2-phenylmethoxybenzonitrile
PubChem CID170487913
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name4-(4-aminobut-1-enyl)-2-phenylmethoxybenzonitrile
SMILESN#Cc1ccc(C=CCCN)cc1OCc1ccccc1
InChIInChI=1S/C18H18N2O/c19-11-5-4-6-15-9-10-17(13-20)18(12-15)21-14-16-7-2-1-3-8-16/h1-4,6-10,12H,5,11,14,19H2
InChIKeyGPMIQNRVRWZXFB-UHFFFAOYSA-N
XLogP3.50
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-chloroprop-1-enyl)-2-phenylmethoxybenzonitrile
CID 169478283
4-(4-oxobut-1-enyl)-2-phenylmethoxybenzonitrile
CID 170482858
S-[3-(4-cyano-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate
CID 169458225
4-(aminomethyl)-2-phenylmethoxybenzonitrile
CID 22476142
5-(4-aminobut-1-enyl)-2-methoxybenzonitrile
CID 170487372
3-phenylmethoxynaphthalene-2-carbonitrile
CID 86260131
4-nitro-2-phenylmethoxybenzonitrile
CID 11780048
4-phenylmethoxynaphthalene-1-carbonitrile
CID 23318695
4-(4-bromobut-1-ynyl)-2-phenylmethoxybenzonitrile
CID 170467104
4-(4-chloro-2-fluorophenyl)-2-phenylmethoxybenzonitrile
CID 175686449
4-azido-2-phenylmethoxybenzonitrile
CID 150250113
2-phenylmethoxybenzonitrile;propane
CID 142369146

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminobut-1-enyl)-2-phenylmethoxybenzonitrile?
The IUPAC name of 4-(4-aminobut-1-enyl)-2-phenylmethoxybenzonitrile (CID 170487913) is 4-(4-aminobut-1-enyl)-2-phenylmethoxybenzonitrile.
What is the SMILES notation for 4-(4-aminobut-1-enyl)-2-phenylmethoxybenzonitrile?
The canonical SMILES for 4-(4-aminobut-1-enyl)-2-phenylmethoxybenzonitrile is N#Cc1ccc(C=CCCN)cc1OCc1ccccc1.
What is the InChIKey of 4-(4-aminobut-1-enyl)-2-phenylmethoxybenzonitrile?
The InChIKey is GPMIQNRVRWZXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c19-11-5-4-6-15-9-10-17(13-20)18(12-15)21-14-16-7-2-1-3-8-16/h1-4,6-10,12H,5,11,14,19H2.
What are the key properties of 4-(4-aminobut-1-enyl)-2-phenylmethoxybenzonitrile?
4-(4-aminobut-1-enyl)-2-phenylmethoxybenzonitrile has a molecular weight of 278.36 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobut-1-enyl)-2-phenylmethoxybenzonitrile is sourced from PubChem (CID 170487913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).