2-methoxy-5-phenyl-N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]aniline

C23H27NO — CID 1378388

IUPAC2-methoxy-5-phenyl-N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]aniline
SMILESC=C(C)[C@@H]1CC=C(CNc2cc(-c3ccccc3)ccc2OC)CC1
InChIInChI=1S/C23H27NO/c1-17(2)19-11-9-18(10-12-19)16-24-22-15-21(13-14-23(22)25-3)20-7-5-4-6-8-20/h4-9,13-15,19,24H,1,10-12,16H2,2-3H3/t19-/m1/s1
InChIKeyIXCLVKWOKRTLDE-LJQANCHMSA-N
MW333.48 g/mol
LogP6.08
Rot. Bonds6

About 2-methoxy-5-phenyl-N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]aniline

2-methoxy-5-phenyl-N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]aniline (PubChem CID 1378388) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is 2-methoxy-5-phenyl-N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]aniline.

Molecular Properties

Compound Name2-methoxy-5-phenyl-N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]aniline
PubChem CID1378388
Molecular FormulaC23H27NO
Molecular Weight333.48 g/mol
Exact Mass333.21
IUPAC Name2-methoxy-5-phenyl-N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]aniline
SMILESC=C(C)[C@@H]1CC=C(CNc2cc(-c3ccccc3)ccc2OC)CC1
InChIInChI=1S/C23H27NO/c1-17(2)19-11-9-18(10-12-19)16-24-22-15-21(13-14-23(22)25-3)20-7-5-4-6-8-20/h4-9,13-15,19,24H,1,10-12,16H2,2-3H3/t19-/m1/s1
InChIKeyIXCLVKWOKRTLDE-LJQANCHMSA-N
XLogP6.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 56.08
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

2-methoxy-N-[(2-methylphenyl)methyl]-5-phenylaniline
CID 2846564
N-[(3-chlorophenyl)methyl]-2-methoxy-5-phenylaniline
CID 2245086
(2-methoxy-5-phenylanilino)azanium chloride
CID 11368724
1,1-bis(2-cyanoethyl)-3-(2-methoxy-5-phenylphenyl)thiourea
CID 5006922
N-(2-methoxy-5-phenylphenyl)-1-propylpiperidin-4-amine
CID 2847340
3-(2-hydroxy-5-phenylphenyl)-7-methoxy-2,3-dihydro-1H-inden-4-ol
CID 134510351
2-methoxy-N-(3-methylcyclohexyl)-5-phenylaniline
CID 2847498
N-cyclopropyl-2-methoxy-5-phenylbenzamide
CID 110406431
N-[3-(benzylamino)-4-methoxyphenyl]-4-phenylbenzamide
CID 90459882
(2S)-N-(2-methoxy-5-phenylphenyl)-2-methylpyrrolidine-1-carboxamide
CID 125162998
4-[(2-methoxy-4-phenylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509709
tert-butyl 1-[(2-methoxy-5-phenylphenyl)carbamothioyl]pyrrolidine-2-carboxylate
CID 5172975

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-phenyl-N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]aniline?
The IUPAC name of 2-methoxy-5-phenyl-N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]aniline (CID 1378388) is 2-methoxy-5-phenyl-N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]aniline.
What is the SMILES notation for 2-methoxy-5-phenyl-N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]aniline?
The canonical SMILES for 2-methoxy-5-phenyl-N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]aniline is C=C(C)[C@@H]1CC=C(CNc2cc(-c3ccccc3)ccc2OC)CC1.
What is the InChIKey of 2-methoxy-5-phenyl-N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]aniline?
The InChIKey is IXCLVKWOKRTLDE-LJQANCHMSA-N. The full InChI is InChI=1S/C23H27NO/c1-17(2)19-11-9-18(10-12-19)16-24-22-15-21(13-14-23(22)25-3)20-7-5-4-6-8-20/h4-9,13-15,19,24H,1,10-12,16H2,2-3H3/t19-/m1/s1.
What are the key properties of 2-methoxy-5-phenyl-N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]aniline?
2-methoxy-5-phenyl-N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]aniline has a molecular weight of 333.48 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-phenyl-N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]aniline is sourced from PubChem (CID 1378388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).