1-(4-chloro-2-methylphenyl)-3-ethyl-1,4-diazepane

C14H21ClN2 — CID 114256615

IUPAC1-(4-chloro-2-methylphenyl)-3-ethyl-1,4-diazepane
SMILESCCC1CN(c2ccc(Cl)cc2C)CCCN1
InChIInChI=1S/C14H21ClN2/c1-3-13-10-17(8-4-7-16-13)14-6-5-12(15)9-11(14)2/h5-6,9,13,16H,3-4,7-8,10H2,1-2H3
InChIKeyHCEWEQTZGRVHKN-UHFFFAOYSA-N
MW252.79 g/mol
LogP3.23
Rot. Bonds2

About 1-(4-chloro-2-methylphenyl)-3-ethyl-1,4-diazepane

1-(4-chloro-2-methylphenyl)-3-ethyl-1,4-diazepane (PubChem CID 114256615) has the molecular formula C14H21ClN2 and a molecular weight of 252.79 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-ethyl-1,4-diazepane.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3-ethyl-1,4-diazepane
PubChem CID114256615
Molecular FormulaC14H21ClN2
Molecular Weight252.79 g/mol
Exact Mass252.14
IUPAC Name1-(4-chloro-2-methylphenyl)-3-ethyl-1,4-diazepane
SMILESCCC1CN(c2ccc(Cl)cc2C)CCCN1
InChIInChI=1S/C14H21ClN2/c1-3-13-10-17(8-4-7-16-13)14-6-5-12(15)9-11(14)2/h5-6,9,13,16H,3-4,7-8,10H2,1-2H3
InChIKeyHCEWEQTZGRVHKN-UHFFFAOYSA-N
XLogP3.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.79
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-4-chlorophenyl)-3-ethylpiperazine
CID 81271640
1-(4-chloro-2-methylphenyl)-4-methyl-1,5-diazocane
CID 117014587
3-ethyl-1-(5-fluoro-2-methylphenyl)-1,4-diazepane
CID 64944694
3-ethyl-1-(2-fluorophenyl)-1,4-diazepane
CID 64942718
1-(2,6-difluorophenyl)-3-ethyl-1,4-diazepane
CID 64943922
1-(2,5-difluorophenyl)-3-ethylpiperazine
CID 64925171
1-(2,5-dichlorophenyl)-3-(2-methylpropyl)piperazine
CID 64925460
(4-chloro-2-methylphenyl)-[(3S)-3-ethylpiperazin-1-yl]methanone
CID 95210383
1-(3-chloro-4-methoxyphenyl)-3-ethyl-1,4-diazepane
CID 64943773
3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane
CID 114840926
1-(2,4-difluorophenyl)-3-propyl-1,4-diazepane
CID 64943890
4-ethyl-1-(2-fluoro-5-methylphenyl)-1,5-diazocane
CID 54973402

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3-ethyl-1,4-diazepane?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-ethyl-1,4-diazepane (CID 114256615) is 1-(4-chloro-2-methylphenyl)-3-ethyl-1,4-diazepane.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-ethyl-1,4-diazepane?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-ethyl-1,4-diazepane is CCC1CN(c2ccc(Cl)cc2C)CCCN1.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-ethyl-1,4-diazepane?
The InChIKey is HCEWEQTZGRVHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2/c1-3-13-10-17(8-4-7-16-13)14-6-5-12(15)9-11(14)2/h5-6,9,13,16H,3-4,7-8,10H2,1-2H3.
What are the key properties of 1-(4-chloro-2-methylphenyl)-3-ethyl-1,4-diazepane?
1-(4-chloro-2-methylphenyl)-3-ethyl-1,4-diazepane has a molecular weight of 252.79 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-3-ethyl-1,4-diazepane is sourced from PubChem (CID 114256615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).