3-(azepan-1-yl)-1-(2,6-dichlorophenyl)-3-methylbutan-2-amine

C17H26Cl2N2 — CID 79050778

IUPAC3-(azepan-1-yl)-1-(2,6-dichlorophenyl)-3-methylbutan-2-amine
SMILESCC(C)(C(N)Cc1c(Cl)cccc1Cl)N1CCCCCC1
InChIInChI=1S/C17H26Cl2N2/c1-17(2,21-10-5-3-4-6-11-21)16(20)12-13-14(18)8-7-9-15(13)19/h7-9,16H,3-6,10-12,20H2,1-2H3
InChIKeyQMXANYHBLTZUOF-UHFFFAOYSA-N
MW329.31 g/mol
LogP4.52
Rot. Bonds4

About 3-(azepan-1-yl)-1-(2,6-dichlorophenyl)-3-methylbutan-2-amine

3-(azepan-1-yl)-1-(2,6-dichlorophenyl)-3-methylbutan-2-amine (PubChem CID 79050778) has the molecular formula C17H26Cl2N2 and a molecular weight of 329.31 g/mol. Its IUPAC name is 3-(azepan-1-yl)-1-(2,6-dichlorophenyl)-3-methylbutan-2-amine.

Molecular Properties

Compound Name3-(azepan-1-yl)-1-(2,6-dichlorophenyl)-3-methylbutan-2-amine
PubChem CID79050778
Molecular FormulaC17H26Cl2N2
Molecular Weight329.31 g/mol
Exact Mass328.15
IUPAC Name3-(azepan-1-yl)-1-(2,6-dichlorophenyl)-3-methylbutan-2-amine
SMILESCC(C)(C(N)Cc1c(Cl)cccc1Cl)N1CCCCCC1
InChIInChI=1S/C17H26Cl2N2/c1-17(2,21-10-5-3-4-6-11-21)16(20)12-13-14(18)8-7-9-15(13)19/h7-9,16H,3-6,10-12,20H2,1-2H3
InChIKeyQMXANYHBLTZUOF-UHFFFAOYSA-N
XLogP4.52
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(azepan-1-yl)-1-(4-chlorophenyl)-3-methylbutan-2-amine
CID 79051085
1-(2,6-dichlorophenyl)-N-ethyl-3-methyl-3-pyrrolidin-1-ylbutan-2-amine
CID 79051283
1-(2,5-dichlorophenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine
CID 79056042
1-(3-chloro-4-pyridinyl)-3-methyl-3-piperidin-1-ylbutan-2-amine
CID 79045476
3-(azepan-1-yl)-1-(3-fluorophenyl)-3-methylbutan-2-amine
CID 79051816
3-(azepan-1-yl)-1-(2,3-difluorophenyl)-3-methylbutan-2-amine
CID 79050926
3-(azepan-1-yl)-1-(4-ethylphenyl)-3-methylbutan-2-amine
CID 79050927
3-(azepan-1-yl)-1-(2-fluorophenyl)-3-methylbutan-2-amine
CID 79050643
1-(2-chloro-6-fluorophenyl)-3-ethyl-3-pyrrolidin-1-ylpentan-2-amine
CID 79060740
1-(2,6-dichlorophenyl)-3-methoxy-3-methylbutan-2-amine
CID 79197311
1-(3-chloro-2-fluorophenyl)-3-methyl-3-piperidin-1-ylpentan-2-amine
CID 102857722
1-(2-fluoro-3-methoxyphenyl)-3-methyl-3-piperidin-1-ylbutan-2-amine
CID 104794094

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-1-(2,6-dichlorophenyl)-3-methylbutan-2-amine?
The IUPAC name of 3-(azepan-1-yl)-1-(2,6-dichlorophenyl)-3-methylbutan-2-amine (CID 79050778) is 3-(azepan-1-yl)-1-(2,6-dichlorophenyl)-3-methylbutan-2-amine.
What is the SMILES notation for 3-(azepan-1-yl)-1-(2,6-dichlorophenyl)-3-methylbutan-2-amine?
The canonical SMILES for 3-(azepan-1-yl)-1-(2,6-dichlorophenyl)-3-methylbutan-2-amine is CC(C)(C(N)Cc1c(Cl)cccc1Cl)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-1-(2,6-dichlorophenyl)-3-methylbutan-2-amine?
The InChIKey is QMXANYHBLTZUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26Cl2N2/c1-17(2,21-10-5-3-4-6-11-21)16(20)12-13-14(18)8-7-9-15(13)19/h7-9,16H,3-6,10-12,20H2,1-2H3.
What are the key properties of 3-(azepan-1-yl)-1-(2,6-dichlorophenyl)-3-methylbutan-2-amine?
3-(azepan-1-yl)-1-(2,6-dichlorophenyl)-3-methylbutan-2-amine has a molecular weight of 329.31 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-1-(2,6-dichlorophenyl)-3-methylbutan-2-amine is sourced from PubChem (CID 79050778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).