1-[2-(4-tert-butylphenyl)ethyl]-1,4-diazepane

C17H28N2 — CID 82090319

IUPAC1-[2-(4-tert-butylphenyl)ethyl]-1,4-diazepane
SMILESCC(C)(C)c1ccc(CCN2CCCNCC2)cc1
InChIInChI=1S/C17H28N2/c1-17(2,3)16-7-5-15(6-8-16)9-13-19-12-4-10-18-11-14-19/h5-8,18H,4,9-14H2,1-3H3
InChIKeyMQHQAMDHTKNWAL-UHFFFAOYSA-N
MW260.43 g/mol
LogP2.82
Rot. Bonds3

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

1-[2-(4-tert-butylphenyl)ethyl]-1,4-diazepane (PubChem CID 82090319) has the molecular formula C17H28N2 and a molecular weight of 260.43 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenyl)ethyl]-1,4-diazepane
PubChem CID82090319
Molecular FormulaC17H28N2
Molecular Weight260.43 g/mol
Exact Mass260.23
IUPAC Name1-[2-(4-tert-butylphenyl)ethyl]-1,4-diazepane
SMILESCC(C)(C)c1ccc(CCN2CCCNCC2)cc1
InChIInChI=1S/C17H28N2/c1-17(2,3)16-7-5-15(6-8-16)9-13-19-12-4-10-18-11-14-19/h5-8,18H,4,9-14H2,1-3H3
InChIKeyMQHQAMDHTKNWAL-UHFFFAOYSA-N
XLogP2.82
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[2-(4-tert-butylphenyl)ethyl]-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]piperazine
CID 117389286
1-[2-(4-methylphenyl)ethyl]-1,4-diazepane
CID 82079414
1-[2-[4-(2-methoxypropan-2-yl)phenyl]ethyl]piperazine
CID 117411194
1-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane
CID 82086321
1-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane
CID 14869439
1-[2-(3,4-dimethylphenyl)ethyl]-1,4-diazepane
CID 82289921
1,4-bis[(4-tert-butylphenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 11328765
2-[4-(2-pyrrolidin-1-ylethyl)phenyl]propan-2-amine
CID 117337032
2-[4-(2-piperazin-1-ylethyl)phenyl]ethanol
CID 84797085
1-[2-(4-nitrophenyl)ethyl]-1,4,8,11-tetrazacyclotetradecane
CID 71182294
4-[2-(1,4,7,10,13-pentazacyclopentadec-1-yl)ethyl]aniline
CID 15294221
1-[(4-propylphenyl)methyl]-1,4-diazepane
CID 82128938

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenyl)ethyl]-1,4-diazepane?
The IUPAC name of 1-[2-(4-tert-butylphenyl)ethyl]-1,4-diazepane (CID 82090319) is 1-[2-(4-tert-butylphenyl)ethyl]-1,4-diazepane.
What is the SMILES notation for 1-[2-(4-tert-butylphenyl)ethyl]-1,4-diazepane?
The canonical SMILES for 1-[2-(4-tert-butylphenyl)ethyl]-1,4-diazepane is CC(C)(C)c1ccc(CCN2CCCNCC2)cc1.
What is the InChIKey of 1-[2-(4-tert-butylphenyl)ethyl]-1,4-diazepane?
The InChIKey is MQHQAMDHTKNWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2/c1-17(2,3)16-7-5-15(6-8-16)9-13-19-12-4-10-18-11-14-19/h5-8,18H,4,9-14H2,1-3H3.
What are the key properties of 1-[2-(4-tert-butylphenyl)ethyl]-1,4-diazepane?
1-[2-(4-tert-butylphenyl)ethyl]-1,4-diazepane has a molecular weight of 260.43 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenyl)ethyl]-1,4-diazepane is sourced from PubChem (CID 82090319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).