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

C18H27ClN2O2 — CID 119932927

IUPACN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-propylpiperidin-4-amine
SMILESCCCN(Cc1cc(Cl)c2c(c1)OCCCO2)C1CCNCC1
InChIInChI=1S/C18H27ClN2O2/c1-2-8-21(15-4-6-20-7-5-15)13-14-11-16(19)18-17(12-14)22-9-3-10-23-18/h11-12,15,20H,2-10,13H2,1H3
InChIKeyXNGJYGCLYOHSDK-UHFFFAOYSA-N
MW338.88 g/mol
LogP3.47
Rot. Bonds5

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

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-propylpiperidin-4-amine (PubChem CID 119932927) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-propylpiperidin-4-amine.

Molecular Properties

Compound NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-propylpiperidin-4-amine
PubChem CID119932927
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-propylpiperidin-4-amine
SMILESCCCN(Cc1cc(Cl)c2c(c1)OCCCO2)C1CCNCC1
InChIInChI=1S/C18H27ClN2O2/c1-2-8-21(15-4-6-20-7-5-15)13-14-11-16(19)18-17(12-14)22-9-3-10-23-18/h11-12,15,20H,2-10,13H2,1H3
InChIKeyXNGJYGCLYOHSDK-UHFFFAOYSA-N
XLogP3.47
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-ethylazetidin-3-amine
CID 66181950
N-[(3,4-dichlorophenyl)methyl]-N-propylpiperidin-4-amine
CID 60806819
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methylpyrrolidin-3-amine;hydrochloride
CID 119922766
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methylpiperidin-3-amine
CID 63643908
N-[(3-chloro-4-nitrophenyl)methyl]-N-propylpiperidin-4-amine
CID 120835447
N-[(3,4-dichlorophenyl)methyl]-N-ethylpiperidin-4-amine
CID 54923832
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl-methylamino]ethanol
CID 60684036
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine
CID 104687986
N-[(2,3-dichlorophenyl)methyl]-N-propylpiperidin-4-amine
CID 58624352
4-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine
CID 117452512
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]-N-propylpiperidin-4-amine;hydrochloride
CID 86796273
N-[(3-chloro-4-methylphenyl)methyl]-N-ethylazepan-4-amine;hydrochloride
CID 120844817

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-propylpiperidin-4-amine?
The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-propylpiperidin-4-amine (CID 119932927) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-propylpiperidin-4-amine.
What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-propylpiperidin-4-amine?
The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-propylpiperidin-4-amine is CCCN(Cc1cc(Cl)c2c(c1)OCCCO2)C1CCNCC1.
What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-propylpiperidin-4-amine?
The InChIKey is XNGJYGCLYOHSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O2/c1-2-8-21(15-4-6-20-7-5-15)13-14-11-16(19)18-17(12-14)22-9-3-10-23-18/h11-12,15,20H,2-10,13H2,1H3.
What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-propylpiperidin-4-amine?
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-propylpiperidin-4-amine has a molecular weight of 338.88 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-propylpiperidin-4-amine is sourced from PubChem (CID 119932927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).