1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride

C15H22Cl2N2O2 — CID 120908936

IUPAC1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride
SMILESCC1CN(Cc2cc(Cl)c3c(c2)OCCCO3)CC1N.Cl
InChIInChI=1S/C15H21ClN2O2.ClH/c1-10-7-18(9-13(10)17)8-11-5-12(16)15-14(6-11)19-3-2-4-20-15;/h5-6,10,13H,2-4,7-9,17H2,1H3;1H
InChIKeyZKDRFQRQXXEREG-UHFFFAOYSA-N
MW333.26 g/mol
LogP2.70
Rot. Bonds2

About 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride

1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride (PubChem CID 120908936) has the molecular formula C15H22Cl2N2O2 and a molecular weight of 333.26 g/mol. Its IUPAC name is 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride
PubChem CID120908936
Molecular FormulaC15H22Cl2N2O2
Molecular Weight333.26 g/mol
Exact Mass332.11
IUPAC Name1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride
SMILESCC1CN(Cc2cc(Cl)c3c(c2)OCCCO3)CC1N.Cl
InChIInChI=1S/C15H21ClN2O2.ClH/c1-10-7-18(9-13(10)17)8-11-5-12(16)15-14(6-11)19-3-2-4-20-15;/h5-6,10,13H,2-4,7-9,17H2,1H3;1H
InChIKeyZKDRFQRQXXEREG-UHFFFAOYSA-N
XLogP2.70
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride with MolForge

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Related Compounds

1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpyrrolidin-3-amine
CID 103576615
1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]azetidin-3-amine
CID 65250202
1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 63264201
4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylmorpholine
CID 134055216
1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-4-yl]-N-methylmethanamine
CID 119922474
1-(1,3-benzodioxol-5-ylmethyl)-4-methylpyrrolidin-3-amine
CID 103575187
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methylpiperidin-3-amine
CID 62547412
2-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azetidin-3-yl]propanoic acid
CID 116683956
[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperidin-3-yl]methanamine
CID 114961022
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methylpiperidine-4-carboxamide
CID 24580193
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanamine
CID 43143769
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine-3-carboxylic acid
CID 43440847

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride (CID 120908936) is 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride is CC1CN(Cc2cc(Cl)c3c(c2)OCCCO3)CC1N.Cl.
What is the InChIKey of 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride?
The InChIKey is ZKDRFQRQXXEREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2.ClH/c1-10-7-18(9-13(10)17)8-11-5-12(16)15-14(6-11)19-3-2-4-20-15;/h5-6,10,13H,2-4,7-9,17H2,1H3;1H.
What are the key properties of 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride?
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride has a molecular weight of 333.26 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120908936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).