(2R)-2-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-1-ol

C13H19NO2 — CID 103778563

IUPAC(2R)-2-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-1-ol
SMILESC[C@H](CO)NC1CCCOc2ccccc21
InChIInChI=1S/C13H19NO2/c1-10(9-15)14-12-6-4-8-16-13-7-3-2-5-11(12)13/h2-3,5,7,10,12,14-15H,4,6,8-9H2,1H3/t10-,12?/m1/s1
InChIKeyDJFIUMGTUHUFRT-RWANSRKNSA-N
MW221.30 g/mol
LogP1.87
Rot. Bonds3

About (2R)-2-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-1-ol

(2R)-2-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-1-ol (PubChem CID 103778563) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (2R)-2-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-1-ol.

Molecular Properties

Compound Name(2R)-2-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-1-ol
PubChem CID103778563
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(2R)-2-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-1-ol
SMILESC[C@H](CO)NC1CCCOc2ccccc21
InChIInChI=1S/C13H19NO2/c1-10(9-15)14-12-6-4-8-16-13-7-3-2-5-11(12)13/h2-3,5,7,10,12,14-15H,4,6,8-9H2,1H3/t10-,12?/m1/s1
InChIKeyDJFIUMGTUHUFRT-RWANSRKNSA-N
XLogP1.87
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-N-(3,4-dihydro-2H-chromen-4-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 82939350
(2S)-2-methyl-3-[(S)-methylsulfinyl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 125419486
N-(1-piperidin-1-ylpropan-2-yl)-3,4-dihydro-2H-chromen-4-amine
CID 43749078
3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol
CID 110013521
(2R)-2-(2,3-dihydro-1H-inden-1-ylamino)propan-1-ol
CID 114986954
(2S)-2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]propan-1-ol
CID 103789078
(2R)-2-(3,4-dihydro-2H-chromen-4-ylamino)-2-phenylethanol
CID 103788750
(2S)-2-(3,4-dihydro-2H-thiochromen-4-ylamino)propan-1-ol
CID 103788965
N-(4-methylsulfanylbutan-2-yl)-3,4-dihydro-2H-chromen-4-amine
CID 115721989
3-(3,4-dihydro-2H-chromen-4-ylamino)-N'-hydroxybutanimidamide
CID 77028469
2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]propan-1-ol
CID 81136488
N-[1-(2-methylphenyl)propan-2-yl]-3,4-dihydro-2H-chromen-4-amine
CID 60943496

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-1-ol?
The IUPAC name of (2R)-2-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-1-ol (CID 103778563) is (2R)-2-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-1-ol.
What is the SMILES notation for (2R)-2-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-1-ol?
The canonical SMILES for (2R)-2-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-1-ol is C[C@H](CO)NC1CCCOc2ccccc21.
What is the InChIKey of (2R)-2-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-1-ol?
The InChIKey is DJFIUMGTUHUFRT-RWANSRKNSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10(9-15)14-12-6-4-8-16-13-7-3-2-5-11(12)13/h2-3,5,7,10,12,14-15H,4,6,8-9H2,1H3/t10-,12?/m1/s1.
What are the key properties of (2R)-2-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-1-ol?
(2R)-2-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-1-ol has a molecular weight of 221.30 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-1-ol is sourced from PubChem (CID 103778563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).