2-[(1S)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]phenol

C18H21NO — CID 101211094

IUPAC2-[(1S)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]phenol
SMILESC=CC[C@H](N[C@H](C)c1ccccc1)c1ccccc1O
InChIInChI=1S/C18H21NO/c1-3-9-17(16-12-7-8-13-18(16)20)19-14(2)15-10-5-4-6-11-15/h3-8,10-14,17,19-20H,1,9H2,2H3/t14-,17+/m1/s1
InChIKeyPDGWJNGHFBGYCE-PBHICJAKSA-N
MW267.37 g/mol
LogP4.36
Rot. Bonds6

About 2-[(1S)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]phenol

2-[(1S)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]phenol (PubChem CID 101211094) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is 2-[(1S)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]phenol.

Molecular Properties

Compound Name2-[(1S)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]phenol
PubChem CID101211094
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name2-[(1S)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]phenol
SMILESC=CC[C@H](N[C@H](C)c1ccccc1)c1ccccc1O
InChIInChI=1S/C18H21NO/c1-3-9-17(16-12-7-8-13-18(16)20)19-14(2)15-10-5-4-6-11-15/h3-8,10-14,17,19-20H,1,9H2,2H3/t14-,17+/m1/s1
InChIKeyPDGWJNGHFBGYCE-PBHICJAKSA-N
XLogP4.36
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(2-methoxyphenyl)-N-[(1S)-1-phenylethyl]but-3-en-1-amine
CID 10802793
2-[1-(1-phenylethylamino)propyl]phenol
CID 43189917
(1R)-1-(furan-2-yl)-N-[(1S)-1-phenylethyl]but-3-en-1-amine
CID 2430998
4-[(1R)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]benzonitrile
CID 101219836
2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]propyl]phenol
CID 81356961
2-[1-[1-(4-fluorophenyl)ethylamino]propyl]phenol
CID 43201977
1-phenyl-N-[(1S)-1-phenylethyl]propan-1-amine
CID 78956018
N-[(1R)-1-phenylbut-3-enyl]acetamide
CID 40521523
1-phenylbut-3-enylhydrazine
CID 105199312
3-methyl-1-phenyl-N-(1-phenylethyl)butan-1-amine
CID 43081295
3-methyl-1-phenyl-N-[(1S)-1-phenylethyl]butan-1-amine
CID 81351399
(2R,3S)-2-phenylhex-5-en-3-ol
CID 12633863

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]phenol?
The IUPAC name of 2-[(1S)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]phenol (CID 101211094) is 2-[(1S)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]phenol.
What is the SMILES notation for 2-[(1S)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]phenol?
The canonical SMILES for 2-[(1S)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]phenol is C=CC[C@H](N[C@H](C)c1ccccc1)c1ccccc1O.
What is the InChIKey of 2-[(1S)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]phenol?
The InChIKey is PDGWJNGHFBGYCE-PBHICJAKSA-N. The full InChI is InChI=1S/C18H21NO/c1-3-9-17(16-12-7-8-13-18(16)20)19-14(2)15-10-5-4-6-11-15/h3-8,10-14,17,19-20H,1,9H2,2H3/t14-,17+/m1/s1.
What are the key properties of 2-[(1S)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]phenol?
2-[(1S)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]phenol has a molecular weight of 267.37 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]phenol is sourced from PubChem (CID 101211094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).