N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,5-dimethylpyrrolidin-3-amine

C15H22N2O2 — CID 115145670

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,5-dimethylpyrrolidin-3-amine
SMILESCC1(C)CC(Nc2ccc3c(c2)OCCCO3)CN1
InChIInChI=1S/C15H22N2O2/c1-15(2)9-12(10-16-15)17-11-4-5-13-14(8-11)19-7-3-6-18-13/h4-5,8,12,16-17H,3,6-7,9-10H2,1-2H3
InChIKeyRJOAWZNVTWHKNB-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.40
Rot. Bonds2

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

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,5-dimethylpyrrolidin-3-amine (PubChem CID 115145670) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,5-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,5-dimethylpyrrolidin-3-amine
PubChem CID115145670
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,5-dimethylpyrrolidin-3-amine
SMILESCC1(C)CC(Nc2ccc3c(c2)OCCCO3)CN1
InChIInChI=1S/C15H22N2O2/c1-15(2)9-12(10-16-15)17-11-4-5-13-14(8-11)19-7-3-6-18-13/h4-5,8,12,16-17H,3,6-7,9-10H2,1-2H3
InChIKeyRJOAWZNVTWHKNB-UHFFFAOYSA-N
XLogP2.40
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.40
H-Bond Donors ≤ 52
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-(2,3-dihydro-1H-inden-5-yl)-5,5-dimethylpyrrolidin-3-amine
CID 115145666
N-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43608361
N-(oxolan-3-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 63332139
N-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43097568
N-(3-methylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43193592
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5,5-trimethylpiperazine
CID 64930962
N-(4-propan-2-ylcycloheptyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 65087519
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine
CID 115226495
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 43131628
trans-(1S,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropane-1-carboxamide
CID 30795803
N-(2,5-difluorophenyl)-5,5-dimethylpyrrolidin-3-amine
CID 115145681
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)cyclobutane-1-carboxylic acid
CID 117027778

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,5-dimethylpyrrolidin-3-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,5-dimethylpyrrolidin-3-amine (CID 115145670) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,5-dimethylpyrrolidin-3-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,5-dimethylpyrrolidin-3-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,5-dimethylpyrrolidin-3-amine is CC1(C)CC(Nc2ccc3c(c2)OCCCO3)CN1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,5-dimethylpyrrolidin-3-amine?
The InChIKey is RJOAWZNVTWHKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-15(2)9-12(10-16-15)17-11-4-5-13-14(8-11)19-7-3-6-18-13/h4-5,8,12,16-17H,3,6-7,9-10H2,1-2H3.
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,5-dimethylpyrrolidin-3-amine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,5-dimethylpyrrolidin-3-amine has a molecular weight of 262.35 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,5-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 115145670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).