1-[(2,6-dichlorophenyl)methyl]azepane

C13H17Cl2N — CID 22198064

IUPAC1-[(2,6-dichlorophenyl)methyl]azepane
SMILESClc1cccc(Cl)c1CN1CCCCCC1
InChIInChI=1S/C13H17Cl2N/c14-12-6-5-7-13(15)11(12)10-16-8-3-1-2-4-9-16/h5-7H,1-4,8-10H2
InChIKeyMTSVMMVJSNQYSJ-UHFFFAOYSA-N
MW258.19 g/mol
LogP4.37
Rot. Bonds2

About 1-[(2,6-dichlorophenyl)methyl]azepane

1-[(2,6-dichlorophenyl)methyl]azepane (PubChem CID 22198064) has the molecular formula C13H17Cl2N and a molecular weight of 258.19 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methyl]azepane.

Molecular Properties

Compound Name1-[(2,6-dichlorophenyl)methyl]azepane
PubChem CID22198064
Molecular FormulaC13H17Cl2N
Molecular Weight258.19 g/mol
Exact Mass257.07
IUPAC Name1-[(2,6-dichlorophenyl)methyl]azepane
SMILESClc1cccc(Cl)c1CN1CCCCCC1
InChIInChI=1S/C13H17Cl2N/c14-12-6-5-7-13(15)11(12)10-16-8-3-1-2-4-9-16/h5-7H,1-4,8-10H2
InChIKeyMTSVMMVJSNQYSJ-UHFFFAOYSA-N
XLogP4.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(2,6-dichlorophenyl)methyl]piperazine
CID 770796
1-[(4-chlorophenyl)methyl]-4-[(2,6-dichlorophenyl)methyl]piperazine
CID 22195537
1-[(2,3-dichlorophenyl)methyl]azetidine
CID 131042479
1-[(2-chlorophenyl)methyl]azepane
CID 17017924
1-[(2-chloro-6-fluorophenyl)methyl]-1,5-diazocane
CID 95049087
4-[(2,6-dichlorophenyl)methyl]piperazine-1-sulfonamide
CID 47147117
11-[(2,6-dichlorophenyl)methyl]-7,11-diazaspiro[5.6]dodecane
CID 64859040
[(3R)-1-[(2,6-dichlorophenyl)methyl]piperidin-3-yl]methanamine
CID 86313839
1-[(2,6-dichlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine
CID 22195534
3-chloro-2-(1,4-oxazepan-4-ylmethyl)aniline
CID 63745239
1-(2-chloroethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane
CID 63387643
1-(azetidin-3-yl)-4-[(2,6-dichlorophenyl)methyl]piperazine
CID 66202514

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methyl]azepane?
The IUPAC name of 1-[(2,6-dichlorophenyl)methyl]azepane (CID 22198064) is 1-[(2,6-dichlorophenyl)methyl]azepane.
What is the SMILES notation for 1-[(2,6-dichlorophenyl)methyl]azepane?
The canonical SMILES for 1-[(2,6-dichlorophenyl)methyl]azepane is Clc1cccc(Cl)c1CN1CCCCCC1.
What is the InChIKey of 1-[(2,6-dichlorophenyl)methyl]azepane?
The InChIKey is MTSVMMVJSNQYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N/c14-12-6-5-7-13(15)11(12)10-16-8-3-1-2-4-9-16/h5-7H,1-4,8-10H2.
What are the key properties of 1-[(2,6-dichlorophenyl)methyl]azepane?
1-[(2,6-dichlorophenyl)methyl]azepane has a molecular weight of 258.19 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenyl)methyl]azepane is sourced from PubChem (CID 22198064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).