1-[(4-ethylphenyl)methyl]-1,4-diazepane;hydrochloride

C14H23ClN2 — CID 119906411

IUPAC1-[(4-ethylphenyl)methyl]-1,4-diazepane;hydrochloride
SMILESCCc1ccc(CN2CCCNCC2)cc1.Cl
InChIInChI=1S/C14H22N2.ClH/c1-2-13-4-6-14(7-5-13)12-16-10-3-8-15-9-11-16;/h4-7,15H,2-3,8-12H2,1H3;1H
InChIKeyQOXLQUKBUDDYJR-UHFFFAOYSA-N
MW254.80 g/mol
LogP2.47
Rot. Bonds3

About 1-[(4-ethylphenyl)methyl]-1,4-diazepane;hydrochloride

1-[(4-ethylphenyl)methyl]-1,4-diazepane;hydrochloride (PubChem CID 119906411) has the molecular formula C14H23ClN2 and a molecular weight of 254.80 g/mol. Its IUPAC name is 1-[(4-ethylphenyl)methyl]-1,4-diazepane;hydrochloride.

Molecular Properties

Compound Name1-[(4-ethylphenyl)methyl]-1,4-diazepane;hydrochloride
PubChem CID119906411
Molecular FormulaC14H23ClN2
Molecular Weight254.80 g/mol
Exact Mass254.15
IUPAC Name1-[(4-ethylphenyl)methyl]-1,4-diazepane;hydrochloride
SMILESCCc1ccc(CN2CCCNCC2)cc1.Cl
InChIInChI=1S/C14H22N2.ClH/c1-2-13-4-6-14(7-5-13)12-16-10-3-8-15-9-11-16;/h4-7,15H,2-3,8-12H2,1H3;1H
InChIKeyQOXLQUKBUDDYJR-UHFFFAOYSA-N
XLogP2.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.80
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(4-ethylphenyl)methyl]-1,4-diazepane;hydrochloride 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

propane;1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 177343128
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
1-[(4-propylphenyl)methyl]-1,4-diazepane
CID 82128938
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906325
11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide
CID 142646286
4-(1,4-diazepan-1-ylmethyl)aniline
CID 82162727
1-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 119906729
4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline
CID 11174238
5-[[4-(1,5,8,13-tetrazabicyclo[11.2.2]heptadecan-5-ylmethyl)phenyl]methyl]-1,5,8,13-tetrazabicyclo[11.2.2]heptadecane
CID 158835050
acetic acid;2-[4-(1,4-diazepan-1-ylmethyl)phenyl]acetic acid
CID 154911280
1-(pyridin-4-ylmethyl)-1,4,8,11-tetrazacyclotetradecane
CID 71676639

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylphenyl)methyl]-1,4-diazepane;hydrochloride?
The IUPAC name of 1-[(4-ethylphenyl)methyl]-1,4-diazepane;hydrochloride (CID 119906411) is 1-[(4-ethylphenyl)methyl]-1,4-diazepane;hydrochloride.
What is the SMILES notation for 1-[(4-ethylphenyl)methyl]-1,4-diazepane;hydrochloride?
The canonical SMILES for 1-[(4-ethylphenyl)methyl]-1,4-diazepane;hydrochloride is CCc1ccc(CN2CCCNCC2)cc1.Cl.
What is the InChIKey of 1-[(4-ethylphenyl)methyl]-1,4-diazepane;hydrochloride?
The InChIKey is QOXLQUKBUDDYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2.ClH/c1-2-13-4-6-14(7-5-13)12-16-10-3-8-15-9-11-16;/h4-7,15H,2-3,8-12H2,1H3;1H.
What are the key properties of 1-[(4-ethylphenyl)methyl]-1,4-diazepane;hydrochloride?
1-[(4-ethylphenyl)methyl]-1,4-diazepane;hydrochloride has a molecular weight of 254.80 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylphenyl)methyl]-1,4-diazepane;hydrochloride is sourced from PubChem (CID 119906411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).