1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-N-methylmethanamine

C16H23ClN2O2 — CID 63264201

IUPAC1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
SMILESCNCC1CCN(Cc2cc(Cl)c3c(c2)OCCCO3)C1
InChIInChI=1S/C16H23ClN2O2/c1-18-9-12-3-4-19(10-12)11-13-7-14(17)16-15(8-13)20-5-2-6-21-16/h7-8,12,18H,2-6,9-11H2,1H3
InChIKeyPGJIZMXYKRVBAB-UHFFFAOYSA-N
MW310.83 g/mol
LogP2.54
Rot. Bonds4

About 1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-N-methylmethanamine

1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-N-methylmethanamine (PubChem CID 63264201) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.83 g/mol. Its IUPAC name is 1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
PubChem CID63264201
Molecular FormulaC16H23ClN2O2
Molecular Weight310.83 g/mol
Exact Mass310.14
IUPAC Name1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
SMILESCNCC1CCN(Cc2cc(Cl)c3c(c2)OCCCO3)C1
InChIInChI=1S/C16H23ClN2O2/c1-18-9-12-3-4-19(10-12)11-13-7-14(17)16-15(8-13)20-5-2-6-21-16/h7-8,12,18H,2-6,9-11H2,1H3
InChIKeyPGJIZMXYKRVBAB-UHFFFAOYSA-N
XLogP2.54
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-4-yl]-N-methylmethanamine
CID 119922474
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methylpiperidin-3-amine
CID 62547412
1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidin-3-yl]-N-methylmethanamine
CID 61204325
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methylpiperidine-4-carboxamide
CID 24580193
4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylmorpholine
CID 134055216
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120908936
1-(1-benzylpyrrolidin-3-yl)-N-methylmethanamine
CID 4660832
2-[(4R)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azepan-4-yl]acetic acid
CID 129489197
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119544338
1-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-4-yl]ethanol
CID 103656892
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine-3-carboxylic acid
CID 43440847
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 60870505

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-N-methylmethanamine (CID 63264201) is 1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-N-methylmethanamine is CNCC1CCN(Cc2cc(Cl)c3c(c2)OCCCO3)C1.
What is the InChIKey of 1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-N-methylmethanamine?
The InChIKey is PGJIZMXYKRVBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-18-9-12-3-4-19(10-12)11-13-7-14(17)16-15(8-13)20-5-2-6-21-16/h7-8,12,18H,2-6,9-11H2,1H3.
What are the key properties of 1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-N-methylmethanamine?
1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-N-methylmethanamine has a molecular weight of 310.83 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-N-methylmethanamine is sourced from PubChem (CID 63264201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).