1-[(3-chlorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane

C16H25ClN2 — CID 64871428

IUPAC1-[(3-chlorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane
SMILESCCC1(C)CN(Cc2cccc(Cl)c2)C(C)CCN1
InChIInChI=1S/C16H25ClN2/c1-4-16(3)12-19(13(2)8-9-18-16)11-14-6-5-7-15(17)10-14/h5-7,10,13,18H,4,8-9,11-12H2,1-3H3
InChIKeyRIRVNJPEXQBGGP-UHFFFAOYSA-N
MW280.84 g/mol
LogP3.69
Rot. Bonds3

About 1-[(3-chlorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane

1-[(3-chlorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane (PubChem CID 64871428) has the molecular formula C16H25ClN2 and a molecular weight of 280.84 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane
PubChem CID64871428
Molecular FormulaC16H25ClN2
Molecular Weight280.84 g/mol
Exact Mass280.17
IUPAC Name1-[(3-chlorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane
SMILESCCC1(C)CN(Cc2cccc(Cl)c2)C(C)CCN1
InChIInChI=1S/C16H25ClN2/c1-4-16(3)12-19(13(2)8-9-18-16)11-14-6-5-7-15(17)10-14/h5-7,10,13,18H,4,8-9,11-12H2,1-3H3
InChIKeyRIRVNJPEXQBGGP-UHFFFAOYSA-N
XLogP3.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.84
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-3,7-dimethyl-1-(2-phenylethyl)-1,4-diazepane
CID 64871055
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,7-dimethyl-1,4-diazepane
CID 64871622
1-[(2-chloro-4-fluorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane
CID 64871241
3-ethyl-3,7-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane
CID 64871624
1-[(2-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane
CID 64871029
1-[(3-chlorophenyl)methyl]-2,2,5-triethyl-5-methylpiperazine
CID 64876760
3,3,7-trimethyl-1-[(4-methylphenyl)methyl]-1,4-diazepane
CID 64869807
1-[(3-chlorophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane
CID 64870253
3-ethyl-3,7-dimethyl-1-(pyridin-2-ylmethyl)-1,4-diazepane
CID 64871240
1-benzyl-3,7-dimethyl-3-phenyl-1,4-diazepane
CID 64870439
1-[(3-bromophenyl)methyl]-3-cyclopropyl-3,7-dimethyl-1,4-diazepane
CID 64871008
3-ethyl-3,7-dimethyl-1-[(2-methyltetrazol-5-yl)methyl]-1,4-diazepane
CID 107056288

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane (CID 64871428) is 1-[(3-chlorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane is CCC1(C)CN(Cc2cccc(Cl)c2)C(C)CCN1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane?
The InChIKey is RIRVNJPEXQBGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2/c1-4-16(3)12-19(13(2)8-9-18-16)11-14-6-5-7-15(17)10-14/h5-7,10,13,18H,4,8-9,11-12H2,1-3H3.
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane?
1-[(3-chlorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane has a molecular weight of 280.84 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane is sourced from PubChem (CID 64871428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).