N-(1,3-benzodioxol-5-yl)-1-ethylazepan-4-amine

C15H22N2O2 — CID 65072696

IUPACN-(1,3-benzodioxol-5-yl)-1-ethylazepan-4-amine
SMILESCCN1CCCC(Nc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C15H22N2O2/c1-2-17-8-3-4-12(7-9-17)16-13-5-6-14-15(10-13)19-11-18-14/h5-6,10,12,16H,2-4,7-9,11H2,1H3
InChIKeyUHOMNYVPUILQGB-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.70
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-1-ethylazepan-4-amine

N-(1,3-benzodioxol-5-yl)-1-ethylazepan-4-amine (PubChem CID 65072696) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-ethylazepan-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-ethylazepan-4-amine
PubChem CID65072696
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-ethylazepan-4-amine
SMILESCCN1CCCC(Nc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C15H22N2O2/c1-2-17-8-3-4-12(7-9-17)16-13-5-6-14-15(10-13)19-11-18-14/h5-6,10,12,16H,2-4,7-9,11H2,1H3
InChIKeyUHOMNYVPUILQGB-UHFFFAOYSA-N
XLogP2.70
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.70
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-(4-bromo-3-chlorophenyl)-1-ethylazepan-4-amine
CID 107619168
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylpropyl)piperidin-4-amine
CID 103936249
N-(3-bromophenyl)-1-ethylazepan-4-amine
CID 65072536
3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-ethylpyrrolidine-2,5-dione
CID 5302084
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-ethylpiperidin-4-amine
CID 43689424
5-[(1-ethylazepan-4-yl)amino]-2-fluorobenzoic acid
CID 65074426
N-(1-ethylazepan-4-yl)-1H-indazol-6-amine
CID 65073550
2-[4-[(1-ethylazepan-4-yl)amino]phenyl]-N-methylacetamide
CID 65074416
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-ethylpiperidin-3-amine
CID 61171729
4-(1,3-benzodioxol-5-yloxy)-1-ethylpiperidine
CID 142009570
N-(3-bromo-4-nitrophenyl)-1-ethylazepan-4-amine
CID 82864140
1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-4-amine
CID 118997215

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-ethylazepan-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-ethylazepan-4-amine (CID 65072696) is N-(1,3-benzodioxol-5-yl)-1-ethylazepan-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-ethylazepan-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-ethylazepan-4-amine is CCN1CCCC(Nc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-ethylazepan-4-amine?
The InChIKey is UHOMNYVPUILQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-2-17-8-3-4-12(7-9-17)16-13-5-6-14-15(10-13)19-11-18-14/h5-6,10,12,16H,2-4,7-9,11H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-ethylazepan-4-amine?
N-(1,3-benzodioxol-5-yl)-1-ethylazepan-4-amine has a molecular weight of 262.35 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-ethylazepan-4-amine is sourced from PubChem (CID 65072696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).