1-[2-(4-methylphenyl)ethyl]-1,4-diazepane

C14H22N2 — CID 82079414

IUPAC1-[2-(4-methylphenyl)ethyl]-1,4-diazepane
SMILESCc1ccc(CCN2CCCNCC2)cc1
InChIInChI=1S/C14H22N2/c1-13-3-5-14(6-4-13)7-11-16-10-2-8-15-9-12-16/h3-6,15H,2,7-12H2,1H3
InChIKeyAPGIRYXQBIINQD-UHFFFAOYSA-N
MW218.34 g/mol
LogP1.83
Rot. Bonds3

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

1-[2-(4-methylphenyl)ethyl]-1,4-diazepane (PubChem CID 82079414) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)ethyl]-1,4-diazepane
PubChem CID82079414
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Name1-[2-(4-methylphenyl)ethyl]-1,4-diazepane
SMILESCc1ccc(CCN2CCCNCC2)cc1
InChIInChI=1S/C14H22N2/c1-13-3-5-14(6-4-13)7-11-16-10-2-8-15-9-12-16/h3-6,15H,2,7-12H2,1H3
InChIKeyAPGIRYXQBIINQD-UHFFFAOYSA-N
XLogP1.83
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(4-tert-butylphenyl)ethyl]-1,4-diazepane
CID 82090319
1-[2-(3,4-dimethylphenyl)ethyl]-1,4-diazepane
CID 82289921
1-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane
CID 82086321
1-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane
CID 14869439
1-[2-(4-methylphenyl)sulfanylethyl]-1,4-diazepane
CID 43162549
1-[2-(4-methylphenoxy)ethyl]-1,4-diazepane
CID 43162601
2-[4-(2-piperazin-1-ylethyl)phenyl]ethanol
CID 84797085
1-[2-(4-nitrophenyl)ethyl]-1,4,8,11-tetrazacyclotetradecane
CID 71182294
5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzothiazole
CID 98033974
4-[2-(1,4,7,10,13-pentazacyclopentadec-1-yl)ethyl]aniline
CID 15294221
1-[(4-propylphenyl)methyl]-1,4-diazepane
CID 82128938
bis(1-(2-phenylethyl)piperazine);dihydrochloride
CID 102602644

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)ethyl]-1,4-diazepane?
The IUPAC name of 1-[2-(4-methylphenyl)ethyl]-1,4-diazepane (CID 82079414) is 1-[2-(4-methylphenyl)ethyl]-1,4-diazepane.
What is the SMILES notation for 1-[2-(4-methylphenyl)ethyl]-1,4-diazepane?
The canonical SMILES for 1-[2-(4-methylphenyl)ethyl]-1,4-diazepane is Cc1ccc(CCN2CCCNCC2)cc1.
What is the InChIKey of 1-[2-(4-methylphenyl)ethyl]-1,4-diazepane?
The InChIKey is APGIRYXQBIINQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2/c1-13-3-5-14(6-4-13)7-11-16-10-2-8-15-9-12-16/h3-6,15H,2,7-12H2,1H3.
What are the key properties of 1-[2-(4-methylphenyl)ethyl]-1,4-diazepane?
1-[2-(4-methylphenyl)ethyl]-1,4-diazepane has a molecular weight of 218.34 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)ethyl]-1,4-diazepane is sourced from PubChem (CID 82079414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).