(1S)-1-(3-methylphenyl)-2-[[(5R)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl]amino]ethanol

C19H24N2O — CID 99837847

IUPAC(1S)-1-(3-methylphenyl)-2-[[(5R)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl]amino]ethanol
SMILESCc1cccc([C@H](O)CN[C@@H]2CCCNc3ccccc32)c1
InChIInChI=1S/C19H24N2O/c1-14-6-4-7-15(12-14)19(22)13-21-18-10-5-11-20-17-9-3-2-8-16(17)18/h2-4,6-9,12,18-22H,5,10-11,13H2,1H3/t18-,19-/m1/s1
InChIKeyURJHURDWQYJVKV-RTBURBONSA-N
MW296.41 g/mol
LogP3.57
Rot. Bonds4

About (1S)-1-(3-methylphenyl)-2-[[(5R)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl]amino]ethanol

(1S)-1-(3-methylphenyl)-2-[[(5R)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl]amino]ethanol (PubChem CID 99837847) has the molecular formula C19H24N2O and a molecular weight of 296.41 g/mol. Its IUPAC name is (1S)-1-(3-methylphenyl)-2-[[(5R)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl]amino]ethanol.

Molecular Properties

Compound Name(1S)-1-(3-methylphenyl)-2-[[(5R)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl]amino]ethanol
PubChem CID99837847
Molecular FormulaC19H24N2O
Molecular Weight296.41 g/mol
Exact Mass296.19
IUPAC Name(1S)-1-(3-methylphenyl)-2-[[(5R)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl]amino]ethanol
SMILESCc1cccc([C@H](O)CN[C@@H]2CCCNc3ccccc32)c1
InChIInChI=1S/C19H24N2O/c1-14-6-4-7-15(12-14)19(22)13-21-18-10-5-11-20-17-9-3-2-8-16(17)18/h2-4,6-9,12,18-22H,5,10-11,13H2,1H3/t18-,19-/m1/s1
InChIKeyURJHURDWQYJVKV-RTBURBONSA-N
XLogP3.57
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1S)-1-(3-methylphenyl)-2-[[(5R)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl]amino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-methylphenyl)-2-[[(5R)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl]amino]ethanol?
The IUPAC name of (1S)-1-(3-methylphenyl)-2-[[(5R)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl]amino]ethanol (CID 99837847) is (1S)-1-(3-methylphenyl)-2-[[(5R)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl]amino]ethanol.
What is the SMILES notation for (1S)-1-(3-methylphenyl)-2-[[(5R)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl]amino]ethanol?
The canonical SMILES for (1S)-1-(3-methylphenyl)-2-[[(5R)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl]amino]ethanol is Cc1cccc([C@H](O)CN[C@@H]2CCCNc3ccccc32)c1.
What is the InChIKey of (1S)-1-(3-methylphenyl)-2-[[(5R)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl]amino]ethanol?
The InChIKey is URJHURDWQYJVKV-RTBURBONSA-N. The full InChI is InChI=1S/C19H24N2O/c1-14-6-4-7-15(12-14)19(22)13-21-18-10-5-11-20-17-9-3-2-8-16(17)18/h2-4,6-9,12,18-22H,5,10-11,13H2,1H3/t18-,19-/m1/s1.
What are the key properties of (1S)-1-(3-methylphenyl)-2-[[(5R)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl]amino]ethanol?
(1S)-1-(3-methylphenyl)-2-[[(5R)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl]amino]ethanol has a molecular weight of 296.41 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-methylphenyl)-2-[[(5R)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl]amino]ethanol is sourced from PubChem (CID 99837847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).