6-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine

C14H19BrN2O2 — CID 80553709

IUPAC6-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESBrc1cc2c(cc1NCC1CCCNC1)OCCO2
InChIInChI=1S/C14H19BrN2O2/c15-11-6-13-14(19-5-4-18-13)7-12(11)17-9-10-2-1-3-16-8-10/h6-7,10,16-17H,1-5,8-9H2
InChIKeyIGPYEBDDIKCZHB-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.63
Rot. Bonds3

About 6-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine

6-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 80553709) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 6-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID80553709
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name6-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESBrc1cc2c(cc1NCC1CCCNC1)OCCO2
InChIInChI=1S/C14H19BrN2O2/c15-11-6-13-14(19-5-4-18-13)7-12(11)17-9-10-2-1-3-16-8-10/h6-7,10,16-17H,1-5,8-9H2
InChIKeyIGPYEBDDIKCZHB-UHFFFAOYSA-N
XLogP2.63
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.63
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

7-methyl-N-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 115209510
3-bromo-4-(piperidin-3-ylmethylamino)benzenesulfonamide
CID 80554293
5-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 119460175
3-bromo-5-chloro-2-ethoxy-N-(piperidin-3-ylmethyl)aniline
CID 80553337
3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine
CID 82498563
5-bromo-2-(piperidin-3-ylmethylamino)benzamide
CID 114893913
2-bromo-6-(piperidin-3-ylmethylamino)benzamide
CID 114884738
2,5-difluoro-4-methyl-N-(piperidin-3-ylmethyl)aniline
CID 103584964
3-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine
CID 117413184
2-methylsulfanyl-N-(piperidin-3-ylmethyl)aniline
CID 80553558
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(piperidin-3-ylmethyl)cyclopropane-1-carboxamide
CID 119464046
2-tert-butyl-N-(piperidin-3-ylmethyl)aniline
CID 79018960

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine (CID 80553709) is 6-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine is Brc1cc2c(cc1NCC1CCCNC1)OCCO2.
What is the InChIKey of 6-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is IGPYEBDDIKCZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c15-11-6-13-14(19-5-4-18-13)7-12(11)17-9-10-2-1-3-16-8-10/h6-7,10,16-17H,1-5,8-9H2.
What are the key properties of 6-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine?
6-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 327.22 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 80553709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).