3-(butylamino)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol

C14H21NO2 — CID 13446124

IUPAC3-(butylamino)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
SMILESCCCCNC1COc2ccccc2C(O)C1
InChIInChI=1S/C14H21NO2/c1-2-3-8-15-11-9-13(16)12-6-4-5-7-14(12)17-10-11/h4-7,11,13,15-16H,2-3,8-10H2,1H3
InChIKeyISVMHEOSAYDVNV-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.26
Rot. Bonds4

About 3-(butylamino)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol

3-(butylamino)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (PubChem CID 13446124) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-(butylamino)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol.

Molecular Properties

Compound Name3-(butylamino)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
PubChem CID13446124
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3-(butylamino)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
SMILESCCCCNC1COc2ccccc2C(O)C1
InChIInChI=1S/C14H21NO2/c1-2-3-8-15-11-9-13(16)12-6-4-5-7-14(12)17-10-11/h4-7,11,13,15-16H,2-3,8-10H2,1H3
InChIKeyISVMHEOSAYDVNV-UHFFFAOYSA-N
XLogP2.26
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(methylamino)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
CID 13446113
(3R,5R)-3-amino-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
CID 13446112
2,3-dihydro-1-benzofuran-3-ol
CID 585896
N-[4-(2,3-dihydro-1-benzofuran-3-yl)butyl]cyclopropanamine
CID 79229614
(3S,4S)-3,4-dipentyl-3,4-dihydro-2H-chromene
CID 69084900
N-(4-methoxybutyl)-2,3-dihydro-1-benzofuran-3-amine
CID 115709754
N-ethyl-3-pentylsulfonyl-3,4-dihydro-2H-chromen-4-amine
CID 107758627
N-propyl-3-propylsulfinyl-3,4-dihydro-2H-chromen-4-amine
CID 64651960
N-butyl-N-ethyl-2,3-dihydro-1-benzofuran-3-amine
CID 90805957
1-butoxy-3-(2,3-dihydro-1-benzofuran-3-ylamino)propan-2-ol
CID 107262828
butyl 2,3-dihydro-1-benzofuran-3-carboxylate
CID 78960804
3-methyl-N-pentan-2-yl-3,4-dihydro-2H-chromen-4-amine
CID 104523746

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
The IUPAC name of 3-(butylamino)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (CID 13446124) is 3-(butylamino)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol.
What is the SMILES notation for 3-(butylamino)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
The canonical SMILES for 3-(butylamino)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol is CCCCNC1COc2ccccc2C(O)C1.
What is the InChIKey of 3-(butylamino)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
The InChIKey is ISVMHEOSAYDVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-2-3-8-15-11-9-13(16)12-6-4-5-7-14(12)17-10-11/h4-7,11,13,15-16H,2-3,8-10H2,1H3.
What are the key properties of 3-(butylamino)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
3-(butylamino)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol has a molecular weight of 235.33 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol is sourced from PubChem (CID 13446124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).