4-[(1R)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]benzonitrile

C19H20N2 — CID 101219836

IUPAC4-[(1R)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]benzonitrile
SMILESC=CC[C@@H](N[C@H](C)c1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C19H20N2/c1-3-7-19(18-12-10-16(14-20)11-13-18)21-15(2)17-8-5-4-6-9-17/h3-6,8-13,15,19,21H,1,7H2,2H3/t15-,19-/m1/s1
InChIKeyDEPUWUZJBDPNQX-DNVCBOLYSA-N
MW276.38 g/mol
LogP4.53
Rot. Bonds6

About 4-[(1R)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]benzonitrile

4-[(1R)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]benzonitrile (PubChem CID 101219836) has the molecular formula C19H20N2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 4-[(1R)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(1R)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]benzonitrile
PubChem CID101219836
Molecular FormulaC19H20N2
Molecular Weight276.38 g/mol
Exact Mass276.16
IUPAC Name4-[(1R)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]benzonitrile
SMILESC=CC[C@@H](N[C@H](C)c1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C19H20N2/c1-3-7-19(18-12-10-16(14-20)11-13-18)21-15(2)17-8-5-4-6-9-17/h3-6,8-13,15,19,21H,1,7H2,2H3/t15-,19-/m1/s1
InChIKeyDEPUWUZJBDPNQX-DNVCBOLYSA-N
XLogP4.53
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(1R)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]benzonitrile with MolForge

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Related Compounds

2-[(1S)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]phenol
CID 101211094
(1R)-1-(2-methoxyphenyl)-N-[(1S)-1-phenylethyl]but-3-en-1-amine
CID 10802793
(1R)-1-(furan-2-yl)-N-[(1S)-1-phenylethyl]but-3-en-1-amine
CID 2430998
4-[1-(propan-2-ylamino)ethyl]benzonitrile
CID 43190054
4-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]ethyl]benzonitrile
CID 81359050
3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-phenylpropanenitrile
CID 81347485
1-phenyl-N-[(1S)-1-phenylethyl]propan-1-amine
CID 78956018
4-[(1R)-1-phenylethyl]benzonitrile
CID 118361850
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-phenylethyl]urea
CID 38288341
(2R)-2-[[(1R)-1-(4-methylphenyl)but-3-enyl]amino]-2-phenylethanol
CID 11448905
1-(4-bromophenyl)-N-[(1S)-1-phenylethyl]propan-1-amine
CID 81350927
4-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]benzonitrile
CID 65310365

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]benzonitrile?
The IUPAC name of 4-[(1R)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]benzonitrile (CID 101219836) is 4-[(1R)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]benzonitrile.
What is the SMILES notation for 4-[(1R)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]benzonitrile?
The canonical SMILES for 4-[(1R)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]benzonitrile is C=CC[C@@H](N[C@H](C)c1ccccc1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(1R)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]benzonitrile?
The InChIKey is DEPUWUZJBDPNQX-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H20N2/c1-3-7-19(18-12-10-16(14-20)11-13-18)21-15(2)17-8-5-4-6-9-17/h3-6,8-13,15,19,21H,1,7H2,2H3/t15-,19-/m1/s1.
What are the key properties of 4-[(1R)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]benzonitrile?
4-[(1R)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]benzonitrile has a molecular weight of 276.38 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]benzonitrile is sourced from PubChem (CID 101219836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).