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

C16H25ClN2 — CID 64943637

IUPAC1-[1-(2-chlorophenyl)ethyl]-3-propyl-1,4-diazepane
SMILESCCCC1CN(C(C)c2ccccc2Cl)CCCN1
InChIInChI=1S/C16H25ClN2/c1-3-7-14-12-19(11-6-10-18-14)13(2)15-8-4-5-9-16(15)17/h4-5,8-9,13-14,18H,3,6-7,10-12H2,1-2H3
InChIKeyAYSFTWYUIQKHQH-UHFFFAOYSA-N
MW280.84 g/mol
LogP3.87
Rot. Bonds4

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

1-[1-(2-chlorophenyl)ethyl]-3-propyl-1,4-diazepane (PubChem CID 64943637) has the molecular formula C16H25ClN2 and a molecular weight of 280.84 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)ethyl]-3-propyl-1,4-diazepane.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)ethyl]-3-propyl-1,4-diazepane
PubChem CID64943637
Molecular FormulaC16H25ClN2
Molecular Weight280.84 g/mol
Exact Mass280.17
IUPAC Name1-[1-(2-chlorophenyl)ethyl]-3-propyl-1,4-diazepane
SMILESCCCC1CN(C(C)c2ccccc2Cl)CCCN1
InChIInChI=1S/C16H25ClN2/c1-3-7-14-12-19(11-6-10-18-14)13(2)15-8-4-5-9-16(15)17/h4-5,8-9,13-14,18H,3,6-7,10-12H2,1-2H3
InChIKeyAYSFTWYUIQKHQH-UHFFFAOYSA-N
XLogP3.87
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.84
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-tert-butyl-1-[1-(2-chlorophenyl)ethyl]-1,4-diazepane
CID 64944023
1-[1-(5-methylthiophen-2-yl)ethyl]-3-propyl-1,4-diazepane
CID 64942657
3-propyl-1-(1-thiophen-2-ylethyl)piperazine
CID 64925498
1-(3-chloro-2-methylphenyl)-3-propyl-1,4-diazepane
CID 64945541
1-[1-(2-chlorophenyl)ethyl]-N-propylpyrrolidin-3-amine
CID 54965482
1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1,4-diazepane
CID 64870681
1-(1-methoxypentan-2-yl)-3-propyl-1,4-diazepane
CID 64950428
3-butan-2-yl-1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane
CID 64943840
3-[1-[1-(2-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid
CID 81047875
11-[1-(2-chlorophenyl)ethyl]-7,11-diazaspiro[5.6]dodecane
CID 64943252
(3S)-1-[(1S)-1-(2-chlorophenyl)ethyl]-3-[(sulfamoylamino)methyl]piperidine
CID 95339246
3-ethyl-1-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane
CID 64942847

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)ethyl]-3-propyl-1,4-diazepane?
The IUPAC name of 1-[1-(2-chlorophenyl)ethyl]-3-propyl-1,4-diazepane (CID 64943637) is 1-[1-(2-chlorophenyl)ethyl]-3-propyl-1,4-diazepane.
What is the SMILES notation for 1-[1-(2-chlorophenyl)ethyl]-3-propyl-1,4-diazepane?
The canonical SMILES for 1-[1-(2-chlorophenyl)ethyl]-3-propyl-1,4-diazepane is CCCC1CN(C(C)c2ccccc2Cl)CCCN1.
What is the InChIKey of 1-[1-(2-chlorophenyl)ethyl]-3-propyl-1,4-diazepane?
The InChIKey is AYSFTWYUIQKHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2/c1-3-7-14-12-19(11-6-10-18-14)13(2)15-8-4-5-9-16(15)17/h4-5,8-9,13-14,18H,3,6-7,10-12H2,1-2H3.
What are the key properties of 1-[1-(2-chlorophenyl)ethyl]-3-propyl-1,4-diazepane?
1-[1-(2-chlorophenyl)ethyl]-3-propyl-1,4-diazepane has a molecular weight of 280.84 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)ethyl]-3-propyl-1,4-diazepane is sourced from PubChem (CID 64943637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).