(2R)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol

C15H23NO2 — CID 103922465

IUPAC(2R)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol
SMILESCC[C@H](CO)NC1CCCOc2c(C)cccc21
InChIInChI=1S/C15H23NO2/c1-3-12(10-17)16-14-8-5-9-18-15-11(2)6-4-7-13(14)15/h4,6-7,12,14,16-17H,3,5,8-10H2,1-2H3/t12-,14?/m1/s1
InChIKeyWEBAIMCTZSGHTL-PUODRLBUSA-N
MW249.35 g/mol
LogP2.57
Rot. Bonds4

About (2R)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol

(2R)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol (PubChem CID 103922465) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is (2R)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol
PubChem CID103922465
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name(2R)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol
SMILESCC[C@H](CO)NC1CCCOc2c(C)cccc21
InChIInChI=1S/C15H23NO2/c1-3-12(10-17)16-14-8-5-9-18-15-11(2)6-4-7-13(14)15/h4,6-7,12,14,16-17H,3,5,8-10H2,1-2H3/t12-,14?/m1/s1
InChIKeyWEBAIMCTZSGHTL-PUODRLBUSA-N
XLogP2.57
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-methyl-N-pent-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 106224692
9-methyl-N-(3-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43773923
9-methyl-N-(4-methylpentan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43775765
3-ethyl-1-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pentan-2-ol
CID 103783046
2-ethyl-2-[[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]methyl]butan-1-ol
CID 103904602
N-[(1R)-1-cyclopentylethyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 81395681
N-(3,3-dimethylbutan-2-yl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 104827930
3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butanamide
CID 115867765
N-[(1S)-1-cyclohexylethyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 81390991
9-methyl-N-(1-methylsulfonylpropan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 64630387
methyl (2S)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoate
CID 43786783
9-methyl-N-(1-methylsulfinylpropan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 104537553

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol?
The IUPAC name of (2R)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol (CID 103922465) is (2R)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol.
What is the SMILES notation for (2R)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol?
The canonical SMILES for (2R)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol is CC[C@H](CO)NC1CCCOc2c(C)cccc21.
What is the InChIKey of (2R)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol?
The InChIKey is WEBAIMCTZSGHTL-PUODRLBUSA-N. The full InChI is InChI=1S/C15H23NO2/c1-3-12(10-17)16-14-8-5-9-18-15-11(2)6-4-7-13(14)15/h4,6-7,12,14,16-17H,3,5,8-10H2,1-2H3/t12-,14?/m1/s1.
What are the key properties of (2R)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol?
(2R)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol has a molecular weight of 249.35 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol is sourced from PubChem (CID 103922465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).