(3S)-3-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine

C15H22N2O3 — CID 155660843

IUPAC(3S)-3-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine
SMILESNc1ccc2c(c1)NC[C@H](OCC1CCCCO1)CO2
InChIInChI=1S/C15H22N2O3/c16-11-4-5-15-14(7-11)17-8-13(10-20-15)19-9-12-3-1-2-6-18-12/h4-5,7,12-13,17H,1-3,6,8-10,16H2/t12?,13-/m0/s1
InChIKeyIBFJCAZGAZKXBG-ABLWVSNPSA-N
MW278.35 g/mol
LogP2.03
Rot. Bonds3

About (3S)-3-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine

(3S)-3-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine (PubChem CID 155660843) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (3S)-3-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine.

Molecular Properties

Compound Name(3S)-3-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine
PubChem CID155660843
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(3S)-3-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine
SMILESNc1ccc2c(c1)NC[C@H](OCC1CCCCO1)CO2
InChIInChI=1S/C15H22N2O3/c16-11-4-5-15-14(7-11)17-8-13(10-20-15)19-9-12-3-1-2-6-18-12/h4-5,7,12-13,17H,1-3,6,8-10,16H2/t12?,13-/m0/s1
InChIKeyIBFJCAZGAZKXBG-ABLWVSNPSA-N
XLogP2.03
TPSA65.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine with MolForge

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Related Compounds

(3S)-7-amino-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-ol
CID 141423132
3-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine
CID 115098724
4-methoxy-3-(oxan-2-ylmethoxy)aniline
CID 43591699
4-ethoxy-3-(oxan-2-ylmethoxymethyl)aniline
CID 43260061
3-N,4-dimethyl-3-N-(oxan-2-ylmethyl)benzene-1,3-diamine
CID 55091165
5-amino-N-(oxan-2-ylmethyl)-1H-indole-3-sulfonamide
CID 64852852
4-amino-2-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 55014134
4-bromo-3-(oxolan-2-ylmethoxy)aniline
CID 103008573
2-[(3-chlorocyclobutyl)oxymethyl]oxane
CID 66345100
5-amino-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile
CID 61431148
3-[1-(oxan-2-ylmethoxy)ethyl]aniline
CID 61262580
3-(oxan-2-ylmethoxy)cyclohexan-1-one
CID 79618470

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine?
The IUPAC name of (3S)-3-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine (CID 155660843) is (3S)-3-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine.
What is the SMILES notation for (3S)-3-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine?
The canonical SMILES for (3S)-3-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine is Nc1ccc2c(c1)NC[C@H](OCC1CCCCO1)CO2.
What is the InChIKey of (3S)-3-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine?
The InChIKey is IBFJCAZGAZKXBG-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H22N2O3/c16-11-4-5-15-14(7-11)17-8-13(10-20-15)19-9-12-3-1-2-6-18-12/h4-5,7,12-13,17H,1-3,6,8-10,16H2/t12?,13-/m0/s1.
What are the key properties of (3S)-3-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine?
(3S)-3-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine has a molecular weight of 278.35 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine is sourced from PubChem (CID 155660843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).