N-[2-(azepan-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-methylethanamine

C17H26Cl2N2 — CID 5026275

IUPACN-[2-(azepan-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-methylethanamine
SMILESCN(CCc1ccc(Cl)c(Cl)c1)CCN1CCCCCC1
InChIInChI=1S/C17H26Cl2N2/c1-20(12-13-21-9-4-2-3-5-10-21)11-8-15-6-7-16(18)17(19)14-15/h6-7,14H,2-5,8-13H2,1H3
InChIKeyUPBDZILZTPVMPX-UHFFFAOYSA-N
MW329.31 g/mol
LogP4.34
Rot. Bonds6

About N-[2-(azepan-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-methylethanamine

N-[2-(azepan-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-methylethanamine (PubChem CID 5026275) has the molecular formula C17H26Cl2N2 and a molecular weight of 329.31 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-methylethanamine.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-methylethanamine
PubChem CID5026275
Molecular FormulaC17H26Cl2N2
Molecular Weight329.31 g/mol
Exact Mass328.15
IUPAC NameN-[2-(azepan-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-methylethanamine
SMILESCN(CCc1ccc(Cl)c(Cl)c1)CCN1CCCCCC1
InChIInChI=1S/C17H26Cl2N2/c1-20(12-13-21-9-4-2-3-5-10-21)11-8-15-6-7-16(18)17(19)14-15/h6-7,14H,2-5,8-13H2,1H3
InChIKeyUPBDZILZTPVMPX-UHFFFAOYSA-N
XLogP4.34
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-methylethanamine?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-methylethanamine (CID 5026275) is N-[2-(azepan-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-methylethanamine.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-methylethanamine?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-methylethanamine is CN(CCc1ccc(Cl)c(Cl)c1)CCN1CCCCCC1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-methylethanamine?
The InChIKey is UPBDZILZTPVMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26Cl2N2/c1-20(12-13-21-9-4-2-3-5-10-21)11-8-15-6-7-16(18)17(19)14-15/h6-7,14H,2-5,8-13H2,1H3.
What are the key properties of N-[2-(azepan-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-methylethanamine?
N-[2-(azepan-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-methylethanamine has a molecular weight of 329.31 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-methylethanamine is sourced from PubChem (CID 5026275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).