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

C16H24Cl2N2 — CID 64944956

IUPAC1-[2-(2,4-dichlorophenyl)ethyl]-3-propyl-1,4-diazepane
SMILESCCCC1CN(CCc2ccc(Cl)cc2Cl)CCCN1
InChIInChI=1S/C16H24Cl2N2/c1-2-4-15-12-20(9-3-8-19-15)10-7-13-5-6-14(17)11-16(13)18/h5-6,11,15,19H,2-4,7-10,12H2,1H3
InChIKeyNXVLDJXOOSBIKK-UHFFFAOYSA-N
MW315.29 g/mol
LogP4.00
Rot. Bonds5

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

1-[2-(2,4-dichlorophenyl)ethyl]-3-propyl-1,4-diazepane (PubChem CID 64944956) has the molecular formula C16H24Cl2N2 and a molecular weight of 315.29 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenyl)ethyl]-3-propyl-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenyl)ethyl]-3-propyl-1,4-diazepane
PubChem CID64944956
Molecular FormulaC16H24Cl2N2
Molecular Weight315.29 g/mol
Exact Mass314.13
IUPAC Name1-[2-(2,4-dichlorophenyl)ethyl]-3-propyl-1,4-diazepane
SMILESCCCC1CN(CCc2ccc(Cl)cc2Cl)CCCN1
InChIInChI=1S/C16H24Cl2N2/c1-2-4-15-12-20(9-3-8-19-15)10-7-13-5-6-14(17)11-16(13)18/h5-6,11,15,19H,2-4,7-10,12H2,1H3
InChIKeyNXVLDJXOOSBIKK-UHFFFAOYSA-N
XLogP4.00
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-dipropyl-1,4-diazepane
CID 64870092
1-[2-(1-methylpyrazol-4-yl)ethyl]-3-propyl-1,4-diazepane
CID 103016702
3-cyclopropyl-1-[2-(2,4-dichlorophenyl)ethyl]piperazine
CID 64926673
1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1,4-diazepane
CID 64870681
1-[(5-bromo-2-fluorophenyl)methyl]-3-propyl-1,4-diazepane
CID 64871078
1-[(4-tert-butylphenyl)methyl]-3-propyl-1,4-diazepane
CID 64872270
(3S)-1-[2-(5-chloro-2-ethylphenyl)ethyl]-3-methylpiperazine
CID 135168661
1-(2,6-dichloro-4-fluorophenyl)-3-propyl-1,4-diazepane
CID 83081285
1-[1-[2-(2,4-dichlorophenyl)ethyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 55081380
3-propyl-1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane
CID 64869300
3-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 64872070
1-(1,3-benzodioxol-5-ylmethyl)-3-propyl-1,4-diazepane
CID 64950183

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenyl)ethyl]-3-propyl-1,4-diazepane?
The IUPAC name of 1-[2-(2,4-dichlorophenyl)ethyl]-3-propyl-1,4-diazepane (CID 64944956) is 1-[2-(2,4-dichlorophenyl)ethyl]-3-propyl-1,4-diazepane.
What is the SMILES notation for 1-[2-(2,4-dichlorophenyl)ethyl]-3-propyl-1,4-diazepane?
The canonical SMILES for 1-[2-(2,4-dichlorophenyl)ethyl]-3-propyl-1,4-diazepane is CCCC1CN(CCc2ccc(Cl)cc2Cl)CCCN1.
What is the InChIKey of 1-[2-(2,4-dichlorophenyl)ethyl]-3-propyl-1,4-diazepane?
The InChIKey is NXVLDJXOOSBIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Cl2N2/c1-2-4-15-12-20(9-3-8-19-15)10-7-13-5-6-14(17)11-16(13)18/h5-6,11,15,19H,2-4,7-10,12H2,1H3.
What are the key properties of 1-[2-(2,4-dichlorophenyl)ethyl]-3-propyl-1,4-diazepane?
1-[2-(2,4-dichlorophenyl)ethyl]-3-propyl-1,4-diazepane has a molecular weight of 315.29 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenyl)ethyl]-3-propyl-1,4-diazepane is sourced from PubChem (CID 64944956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).