3-methyl-1-(1-phenylethyl)-1,4-diazepane

C14H22N2 — CID 64944864

IUPAC3-methyl-1-(1-phenylethyl)-1,4-diazepane
SMILESCC1CN(C(C)c2ccccc2)CCCN1
InChIInChI=1S/C14H22N2/c1-12-11-16(10-6-9-15-12)13(2)14-7-4-3-5-8-14/h3-5,7-8,12-13,15H,6,9-11H2,1-2H3
InChIKeyGLJUBZMTNAQDNG-UHFFFAOYSA-N
MW218.34 g/mol
LogP2.43
Rot. Bonds2

About 3-methyl-1-(1-phenylethyl)-1,4-diazepane

3-methyl-1-(1-phenylethyl)-1,4-diazepane (PubChem CID 64944864) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is 3-methyl-1-(1-phenylethyl)-1,4-diazepane.

Molecular Properties

Compound Name3-methyl-1-(1-phenylethyl)-1,4-diazepane
PubChem CID64944864
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Name3-methyl-1-(1-phenylethyl)-1,4-diazepane
SMILESCC1CN(C(C)c2ccccc2)CCCN1
InChIInChI=1S/C14H22N2/c1-12-11-16(10-6-9-15-12)13(2)14-7-4-3-5-8-14/h3-5,7-8,12-13,15H,6,9-11H2,1-2H3
InChIKeyGLJUBZMTNAQDNG-UHFFFAOYSA-N
XLogP2.43
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1-(1-phenylethyl)piperazine;hydrochloride
CID 119924296
(3R)-3-methyl-1-[(1S)-1-phenylethyl]piperidine
CID 145119255
(3S)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-methylpiperazine
CID 96801118
1-[1-(4-chlorophenyl)ethyl]-3-methylpiperazine
CID 64925953
1-(1-phenylethyl)-3-propan-2-ylpiperidine
CID 134236210
(3R)-3-chloro-1-[(1R)-1-phenylethyl]piperidine
CID 102227667
3-methyl-1-[1-(1-phenylpyrazol-4-yl)ethyl]piperazine
CID 81471476
(4aR,7aR)-6-[(1S)-1-phenylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 66771891
1-[(1S)-1-phenylethyl]-4-[(1R)-1-phenylethyl]piperazine
CID 3246046
2-methyl-1-(1-phenylethyl)-1,4-diazepane
CID 82242013
1-[1-(3,4-dimethylphenyl)ethyl]-3-methylpiperazine
CID 65418520
1-[(1S)-1-phenylethyl]piperazine;dihydrochloride
CID 57383523

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1-phenylethyl)-1,4-diazepane?
The IUPAC name of 3-methyl-1-(1-phenylethyl)-1,4-diazepane (CID 64944864) is 3-methyl-1-(1-phenylethyl)-1,4-diazepane.
What is the SMILES notation for 3-methyl-1-(1-phenylethyl)-1,4-diazepane?
The canonical SMILES for 3-methyl-1-(1-phenylethyl)-1,4-diazepane is CC1CN(C(C)c2ccccc2)CCCN1.
What is the InChIKey of 3-methyl-1-(1-phenylethyl)-1,4-diazepane?
The InChIKey is GLJUBZMTNAQDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2/c1-12-11-16(10-6-9-15-12)13(2)14-7-4-3-5-8-14/h3-5,7-8,12-13,15H,6,9-11H2,1-2H3.
What are the key properties of 3-methyl-1-(1-phenylethyl)-1,4-diazepane?
3-methyl-1-(1-phenylethyl)-1,4-diazepane has a molecular weight of 218.34 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1-phenylethyl)-1,4-diazepane is sourced from PubChem (CID 64944864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).