3-butan-2-yl-1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane

C17H27ClN2 — CID 64942482

IUPAC3-butan-2-yl-1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane
SMILESCCC(C)C1CN(C(C)c2cccc(Cl)c2)CCCN1
InChIInChI=1S/C17H27ClN2/c1-4-13(2)17-12-20(10-6-9-19-17)14(3)15-7-5-8-16(18)11-15/h5,7-8,11,13-14,17,19H,4,6,9-10,12H2,1-3H3
InChIKeyUBVWJMZAXUXEAT-UHFFFAOYSA-N
MW294.87 g/mol
LogP4.11
Rot. Bonds4

About 3-butan-2-yl-1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane

3-butan-2-yl-1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane (PubChem CID 64942482) has the molecular formula C17H27ClN2 and a molecular weight of 294.87 g/mol. Its IUPAC name is 3-butan-2-yl-1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name3-butan-2-yl-1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane
PubChem CID64942482
Molecular FormulaC17H27ClN2
Molecular Weight294.87 g/mol
Exact Mass294.19
IUPAC Name3-butan-2-yl-1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane
SMILESCCC(C)C1CN(C(C)c2cccc(Cl)c2)CCCN1
InChIInChI=1S/C17H27ClN2/c1-4-13(2)17-12-20(10-6-9-19-17)14(3)15-7-5-8-16(18)11-15/h5,7-8,11,13-14,17,19H,4,6,9-10,12H2,1-3H3
InChIKeyUBVWJMZAXUXEAT-UHFFFAOYSA-N
XLogP4.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.87
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-butan-2-yl-1-(1-thiophen-3-ylethyl)-1,4-diazepane
CID 64950770
3-butan-2-yl-1-[1-(5-chlorothiophen-2-yl)ethyl]-1,4-diazepane
CID 64943819
3-butan-2-yl-1-[1-(2,4-dichlorophenyl)ethyl]piperazine
CID 64924861
3-butan-2-yl-1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane
CID 64943840
1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane
CID 5105220
3-butan-2-yl-1-(3-methylpentan-2-yl)-1,4-diazepane
CID 64943810
3-butan-2-yl-1-(2-phenylpropyl)-1,4-diazepane
CID 104592353
1-[1-[1-(3-chlorophenyl)ethyl]piperidin-3-yl]ethanamine;hydrochloride
CID 119925793
(3R)-1-[1-(3-chlorophenyl)ethyl]pyrrolidin-3-amine;hydrochloride
CID 119905419
2-[1-(3-chlorophenyl)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79940142
N-[[(3R)-1-[(1R)-1-(3-chlorophenyl)ethyl]piperidin-3-yl]methyl]methanesulfonamide
CID 100838908
3-methyl-1-(1-phenylethyl)-1,4-diazepane
CID 64944864

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane?
The IUPAC name of 3-butan-2-yl-1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane (CID 64942482) is 3-butan-2-yl-1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane.
What is the SMILES notation for 3-butan-2-yl-1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane?
The canonical SMILES for 3-butan-2-yl-1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane is CCC(C)C1CN(C(C)c2cccc(Cl)c2)CCCN1.
What is the InChIKey of 3-butan-2-yl-1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane?
The InChIKey is UBVWJMZAXUXEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2/c1-4-13(2)17-12-20(10-6-9-19-17)14(3)15-7-5-8-16(18)11-15/h5,7-8,11,13-14,17,19H,4,6,9-10,12H2,1-3H3.
What are the key properties of 3-butan-2-yl-1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane?
3-butan-2-yl-1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane has a molecular weight of 294.87 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane is sourced from PubChem (CID 64942482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).