1-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane

C16H26N2 — CID 82086321

IUPAC1-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane
SMILESCC(C)c1ccc(CCN2CCCNCC2)cc1
InChIInChI=1S/C16H26N2/c1-14(2)16-6-4-15(5-7-16)8-12-18-11-3-9-17-10-13-18/h4-7,14,17H,3,8-13H2,1-2H3
InChIKeyNVNCCVHQHFNWSJ-UHFFFAOYSA-N
MW246.40 g/mol
LogP2.65
Rot. Bonds4

About 1-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane

1-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane (PubChem CID 82086321) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 1-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane
PubChem CID82086321
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name1-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane
SMILESCC(C)c1ccc(CCN2CCCNCC2)cc1
InChIInChI=1S/C16H26N2/c1-14(2)16-6-4-15(5-7-16)8-12-18-11-3-9-17-10-13-18/h4-7,14,17H,3,8-13H2,1-2H3
InChIKeyNVNCCVHQHFNWSJ-UHFFFAOYSA-N
XLogP2.65
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(4-methylphenyl)ethyl]-1,4-diazepane
CID 82079414
1-[2-(4-tert-butylphenyl)ethyl]-1,4-diazepane
CID 82090319
1-[2-[4-(difluoromethyl)phenyl]ethyl]piperazine
CID 84701965
1-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane
CID 14869439
1-[2-(3,4-dimethylphenyl)ethyl]-1,4-diazepane
CID 82289921
ethane;1-[3-(4-propan-2-ylphenyl)propyl]pyrrolidine
CID 153405634
1-[3-(2-methyl-5-propan-2-ylphenyl)propyl]-1,4-diazepane
CID 96669887
1-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine
CID 82255560
4-[2-(1,4,7,10,13-pentazacyclopentadec-1-yl)ethyl]aniline
CID 15294221
1-[2-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane
CID 82482788
N-(piperazin-1-ylmethyl)-1-(4-propan-2-ylphenyl)methanamine
CID 115229953
2-[4-(2-piperazin-1-ylethyl)phenyl]ethanol
CID 84797085

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane?
The IUPAC name of 1-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane (CID 82086321) is 1-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane.
What is the SMILES notation for 1-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane?
The canonical SMILES for 1-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane is CC(C)c1ccc(CCN2CCCNCC2)cc1.
What is the InChIKey of 1-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane?
The InChIKey is NVNCCVHQHFNWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-14(2)16-6-4-15(5-7-16)8-12-18-11-3-9-17-10-13-18/h4-7,14,17H,3,8-13H2,1-2H3.
What are the key properties of 1-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane?
1-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane has a molecular weight of 246.40 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane is sourced from PubChem (CID 82086321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).