(2S)-1-[benzyl-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]-3-phenoxypropan-2-ol

C28H33NO3 — CID 57027143

IUPAC(2S)-1-[benzyl-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]-3-phenoxypropan-2-ol
SMILESCOc1ccc2c(c1)CC(N(Cc1ccccc1)C[C@H](O)COc1ccccc1)CCC2
InChIInChI=1S/C28H33NO3/c1-31-28-16-15-23-11-8-12-25(17-24(23)18-28)29(19-22-9-4-2-5-10-22)20-26(30)21-32-27-13-6-3-7-14-27/h2-7,9-10,13-16,18,25-26,30H,8,11-12,17,19-21H2,1H3/t25?,26-/m0/s1
InChIKeyJKPRMQOVHBMJKK-AMVUTOCUSA-N
MW431.58 g/mol
LogP4.88
Rot. Bonds9

About (2S)-1-[benzyl-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]-3-phenoxypropan-2-ol

(2S)-1-[benzyl-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]-3-phenoxypropan-2-ol (PubChem CID 57027143) has the molecular formula C28H33NO3 and a molecular weight of 431.58 g/mol. Its IUPAC name is (2S)-1-[benzyl-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[benzyl-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]-3-phenoxypropan-2-ol
PubChem CID57027143
Molecular FormulaC28H33NO3
Molecular Weight431.58 g/mol
Exact Mass431.25
IUPAC Name(2S)-1-[benzyl-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]-3-phenoxypropan-2-ol
SMILESCOc1ccc2c(c1)CC(N(Cc1ccccc1)C[C@H](O)COc1ccccc1)CCC2
InChIInChI=1S/C28H33NO3/c1-31-28-16-15-23-11-8-12-25(17-24(23)18-28)29(19-22-9-4-2-5-10-22)20-26(30)21-32-27-13-6-3-7-14-27/h2-7,9-10,13-16,18,25-26,30H,8,11-12,17,19-21H2,1H3/t25?,26-/m0/s1
InChIKeyJKPRMQOVHBMJKK-AMVUTOCUSA-N
XLogP4.88
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[benzyl-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]-3-phenoxypropan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

methyl N-[6-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]carbamate
CID 57242829
6-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide
CID 57120988
2-[[6-[benzyl-[(2S)-2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-butylacetamide
CID 57028317
N-benzyl-N-[(2S)-3-phenoxy-2-triethylsilyloxypropyl]-3-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
CID 57069727
(2S)-1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 93160470
1-[[(6S)-6-[benzyl-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propan-2-one
CID 18658924
1-[benzyl(methyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 110877486
1-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 46007609
1-(dicyclohexylamino)-3-(4-methoxyphenoxy)propan-2-ol chloride
CID 53314392
1-[benzyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132585802
1-[cyclobutyl(methyl)amino]-3-phenoxypropan-2-ol
CID 111488962
1-[benzyl-[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]-3-(3-methoxyphenoxy)propan-2-ol
CID 132585804

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[benzyl-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]-3-phenoxypropan-2-ol?
The IUPAC name of (2S)-1-[benzyl-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]-3-phenoxypropan-2-ol (CID 57027143) is (2S)-1-[benzyl-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]-3-phenoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[benzyl-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]-3-phenoxypropan-2-ol?
The canonical SMILES for (2S)-1-[benzyl-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]-3-phenoxypropan-2-ol is COc1ccc2c(c1)CC(N(Cc1ccccc1)C[C@H](O)COc1ccccc1)CCC2.
What is the InChIKey of (2S)-1-[benzyl-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]-3-phenoxypropan-2-ol?
The InChIKey is JKPRMQOVHBMJKK-AMVUTOCUSA-N. The full InChI is InChI=1S/C28H33NO3/c1-31-28-16-15-23-11-8-12-25(17-24(23)18-28)29(19-22-9-4-2-5-10-22)20-26(30)21-32-27-13-6-3-7-14-27/h2-7,9-10,13-16,18,25-26,30H,8,11-12,17,19-21H2,1H3/t25?,26-/m0/s1.
What are the key properties of (2S)-1-[benzyl-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]-3-phenoxypropan-2-ol?
(2S)-1-[benzyl-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]-3-phenoxypropan-2-ol has a molecular weight of 431.58 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[benzyl-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 57027143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).