3-tert-butyl-1-[1-(2-chlorophenyl)ethyl]-1,4-diazepane

C17H27ClN2 — CID 64944023

IUPAC3-tert-butyl-1-[1-(2-chlorophenyl)ethyl]-1,4-diazepane
SMILESCC(c1ccccc1Cl)N1CCCNC(C(C)(C)C)C1
InChIInChI=1S/C17H27ClN2/c1-13(14-8-5-6-9-15(14)18)20-11-7-10-19-16(12-20)17(2,3)4/h5-6,8-9,13,16,19H,7,10-12H2,1-4H3
InChIKeyQHYCNSHATIXMCE-UHFFFAOYSA-N
MW294.87 g/mol
LogP4.11
Rot. Bonds2

About 3-tert-butyl-1-[1-(2-chlorophenyl)ethyl]-1,4-diazepane

3-tert-butyl-1-[1-(2-chlorophenyl)ethyl]-1,4-diazepane (PubChem CID 64944023) has the molecular formula C17H27ClN2 and a molecular weight of 294.87 g/mol. Its IUPAC name is 3-tert-butyl-1-[1-(2-chlorophenyl)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name3-tert-butyl-1-[1-(2-chlorophenyl)ethyl]-1,4-diazepane
PubChem CID64944023
Molecular FormulaC17H27ClN2
Molecular Weight294.87 g/mol
Exact Mass294.19
IUPAC Name3-tert-butyl-1-[1-(2-chlorophenyl)ethyl]-1,4-diazepane
SMILESCC(c1ccccc1Cl)N1CCCNC(C(C)(C)C)C1
InChIInChI=1S/C17H27ClN2/c1-13(14-8-5-6-9-15(14)18)20-11-7-10-19-16(12-20)17(2,3)4/h5-6,8-9,13,16,19H,7,10-12H2,1-4H3
InChIKeyQHYCNSHATIXMCE-UHFFFAOYSA-N
XLogP4.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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

1-[1-(2-chlorophenyl)ethyl]-3-propyl-1,4-diazepane
CID 64943637
3-tert-butyl-1-[1-(4-chlorophenyl)ethyl]piperazine
CID 64926136
11-[1-(2-chlorophenyl)ethyl]-7,11-diazaspiro[5.6]dodecane
CID 64943252
3-tert-butyl-1-(1-methoxypropan-2-yl)-1,4-diazepane
CID 64940168
3-tert-butyl-1-(2,6-dichlorophenyl)piperazine
CID 65499109
1-[1-(2-chlorophenyl)ethyl]-2-pyrrolidin-2-ylpiperidine
CID 63256309
3-tert-butyl-1-[1-(2,5-dimethylfuran-3-yl)ethyl]piperazine
CID 64952136
3-[1-[1-(2-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid
CID 81047875
3-methyl-1-(1-phenylethyl)-1,4-diazepane
CID 64944864
1-[1-(2-chlorophenyl)ethyl]-4-cyclopentyloxypiperidine
CID 86875750
(3S)-1-[(1S)-1-(2-chlorophenyl)ethyl]-3-[(sulfamoylamino)methyl]piperidine
CID 95339246
3-butan-2-yl-1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane
CID 64943840

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[1-(2-chlorophenyl)ethyl]-1,4-diazepane?
The IUPAC name of 3-tert-butyl-1-[1-(2-chlorophenyl)ethyl]-1,4-diazepane (CID 64944023) is 3-tert-butyl-1-[1-(2-chlorophenyl)ethyl]-1,4-diazepane.
What is the SMILES notation for 3-tert-butyl-1-[1-(2-chlorophenyl)ethyl]-1,4-diazepane?
The canonical SMILES for 3-tert-butyl-1-[1-(2-chlorophenyl)ethyl]-1,4-diazepane is CC(c1ccccc1Cl)N1CCCNC(C(C)(C)C)C1.
What is the InChIKey of 3-tert-butyl-1-[1-(2-chlorophenyl)ethyl]-1,4-diazepane?
The InChIKey is QHYCNSHATIXMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2/c1-13(14-8-5-6-9-15(14)18)20-11-7-10-19-16(12-20)17(2,3)4/h5-6,8-9,13,16,19H,7,10-12H2,1-4H3.
What are the key properties of 3-tert-butyl-1-[1-(2-chlorophenyl)ethyl]-1,4-diazepane?
3-tert-butyl-1-[1-(2-chlorophenyl)ethyl]-1,4-diazepane has a molecular weight of 294.87 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[1-(2-chlorophenyl)ethyl]-1,4-diazepane is sourced from PubChem (CID 64944023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).