N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

C15H22N2O2 — CID 107911339

IUPACN-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESc1cc2c(cc1NCCN1CCCC1)OCCCO2
InChIInChI=1S/C15H22N2O2/c1-2-8-17(7-1)9-6-16-13-4-5-14-15(12-13)19-11-3-10-18-14/h4-5,12,16H,1-3,6-11H2
InChIKeyLAAWKKJBFKZXNB-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.36
Rot. Bonds4

About N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (PubChem CID 107911339) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.

Molecular Properties

Compound NameN-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
PubChem CID107911339
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC NameN-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESc1cc2c(cc1NCCN1CCCC1)OCCCO2
InChIInChI=1S/C15H22N2O2/c1-2-8-17(7-1)9-6-16-13-4-5-14-15(12-13)19-11-3-10-18-14/h4-5,12,16H,1-3,6-11H2
InChIKeyLAAWKKJBFKZXNB-UHFFFAOYSA-N
XLogP2.36
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 61494334
2,2-difluoro-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxol-5-amine
CID 107911357
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-piperidin-1-ylethyl)guanidine
CID 119117746
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine
CID 115226495
N-(2-ethoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43387899
N-(2-ethylsulfonylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43807581
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 109013384
3,4-dichloro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 82089741
N-(methoxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 115258197
N-[2-(azepan-1-yl)ethyl]-3-fluoroaniline
CID 62575706
4-N-[2-(azepan-1-yl)ethyl]benzene-1,2,4-triamine
CID 106750490
N-(2-phenoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 60680266

Frequently Asked Questions

What is the IUPAC name of N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The IUPAC name of N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (CID 107911339) is N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.
What is the SMILES notation for N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The canonical SMILES for N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is c1cc2c(cc1NCCN1CCCC1)OCCCO2.
What is the InChIKey of N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The InChIKey is LAAWKKJBFKZXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-2-8-17(7-1)9-6-16-13-4-5-14-15(12-13)19-11-3-10-18-14/h4-5,12,16H,1-3,6-11H2.
What are the key properties of N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine has a molecular weight of 262.35 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is sourced from PubChem (CID 107911339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).