4-amino-9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol

C13H19NO2 — CID 75366060

IUPAC4-amino-9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
SMILESCC(C)c1cccc2c1OCCC(N)C2O
InChIInChI=1S/C13H19NO2/c1-8(2)9-4-3-5-10-12(15)11(14)6-7-16-13(9)10/h3-5,8,11-12,15H,6-7,14H2,1-2H3
InChIKeyHWSLSDIQOFADNF-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.95
Rot. Bonds1

About 4-amino-9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol

4-amino-9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (PubChem CID 75366060) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-amino-9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol.

Molecular Properties

Compound Name4-amino-9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
PubChem CID75366060
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name4-amino-9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
SMILESCC(C)c1cccc2c1OCCC(N)C2O
InChIInChI=1S/C13H19NO2/c1-8(2)9-4-3-5-10-12(15)11(14)6-7-16-13(9)10/h3-5,8,11-12,15H,6-7,14H2,1-2H3
InChIKeyHWSLSDIQOFADNF-UHFFFAOYSA-N
XLogP1.95
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
CID 75464999
(4R,5S)-4-amino-7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
CID 94985824
N-cyclopropyl-8-propan-2-yl-3,4-dihydro-2H-chromen-4-amine
CID 43512490
2-methyl-3-[(8-propan-2-yl-3,4-dihydro-2H-chromen-4-yl)amino]butan-1-ol
CID 109395528
4-[(8-propan-2-yl-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-ol
CID 109395509
N-hexyl-8-propan-2-yl-3,4-dihydro-2H-chromen-4-amine
CID 82461406
8-propan-2-yl-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 82461418
1-(9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazine
CID 82248001
8-propan-2-yl-3-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 82188074
N',N'-diethyl-N-(8-propan-2-yl-3,4-dihydro-2H-chromen-4-yl)propane-1,3-diamine
CID 82461412
(4S)-8-methyl-3,4-dihydro-2H-chromen-4-ol
CID 15420539
(4S)-8-methylsulfanyl-3,4-dihydro-2H-chromen-4-amine
CID 130613783

Frequently Asked Questions

What is the IUPAC name of 4-amino-9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
The IUPAC name of 4-amino-9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (CID 75366060) is 4-amino-9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol.
What is the SMILES notation for 4-amino-9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
The canonical SMILES for 4-amino-9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol is CC(C)c1cccc2c1OCCC(N)C2O.
What is the InChIKey of 4-amino-9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
The InChIKey is HWSLSDIQOFADNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-8(2)9-4-3-5-10-12(15)11(14)6-7-16-13(9)10/h3-5,8,11-12,15H,6-7,14H2,1-2H3.
What are the key properties of 4-amino-9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
4-amino-9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol has a molecular weight of 221.30 g/mol, XLogP of 1.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol is sourced from PubChem (CID 75366060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).