N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)azepan-4-amine

C14H19ClN2O2 — CID 103981021

IUPACN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)azepan-4-amine
SMILESClc1cc2c(cc1NC1CCCNCC1)OCCO2
InChIInChI=1S/C14H19ClN2O2/c15-11-8-13-14(19-7-6-18-13)9-12(11)17-10-2-1-4-16-5-3-10/h8-10,16-17H,1-7H2
InChIKeyDYJJTONZNRLIEL-UHFFFAOYSA-N
MW282.77 g/mol
LogP2.67
Rot. Bonds2

About N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)azepan-4-amine

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)azepan-4-amine (PubChem CID 103981021) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)azepan-4-amine.

Molecular Properties

Compound NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)azepan-4-amine
PubChem CID103981021
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)azepan-4-amine
SMILESClc1cc2c(cc1NC1CCCNCC1)OCCO2
InChIInChI=1S/C14H19ClN2O2/c15-11-8-13-14(19-7-6-18-13)9-12(11)17-10-2-1-4-16-5-3-10/h8-10,16-17H,1-7H2
InChIKeyDYJJTONZNRLIEL-UHFFFAOYSA-N
XLogP2.67
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.67
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-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-amine
CID 43607803
6-chloro-N-(2,3-dihydro-1H-inden-2-yl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43674585
4-(azepan-4-ylamino)-3-chlorobenzamide
CID 23068137
N-(3,5-dichloro-4-fluorophenyl)azepan-4-amine
CID 107572825
N-(5-chloro-2-methylphenyl)azepan-4-amine
CID 103980298
6-chloro-N-piperidin-4-yl-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride
CID 119960718
3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine
CID 117387263
6-chloro-N-(2-methylthian-3-yl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 79957545
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,5-dimethylpyrrolidin-3-amine
CID 81466228
6-chloro-N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 81233576
6-chloro-N-(4-ethylcyclohexyl)-1,3-benzodioxol-5-amine
CID 43685795
2,4,5-trichloro-N-cyclohexylaniline
CID 28553160

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)azepan-4-amine?
The IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)azepan-4-amine (CID 103981021) is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)azepan-4-amine.
What is the SMILES notation for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)azepan-4-amine?
The canonical SMILES for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)azepan-4-amine is Clc1cc2c(cc1NC1CCCNCC1)OCCO2.
What is the InChIKey of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)azepan-4-amine?
The InChIKey is DYJJTONZNRLIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c15-11-8-13-14(19-7-6-18-13)9-12(11)17-10-2-1-4-16-5-3-10/h8-10,16-17H,1-7H2.
What are the key properties of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)azepan-4-amine?
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)azepan-4-amine has a molecular weight of 282.77 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)azepan-4-amine is sourced from PubChem (CID 103981021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).