1-[(4-methylphenyl)methyl]azepane

C14H21N — CID 3951815

IUPAC1-[(4-methylphenyl)methyl]azepane
SMILESCc1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C14H21N/c1-13-6-8-14(9-7-13)12-15-10-4-2-3-5-11-15/h6-9H,2-5,10-12H2,1H3
InChIKeyMFBYRXGAUMOSFM-UHFFFAOYSA-N
MW203.33 g/mol
LogP3.37
Rot. Bonds2

About 1-[(4-methylphenyl)methyl]azepane

1-[(4-methylphenyl)methyl]azepane (PubChem CID 3951815) has the molecular formula C14H21N and a molecular weight of 203.33 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]azepane.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]azepane
PubChem CID3951815
Molecular FormulaC14H21N
Molecular Weight203.33 g/mol
Exact Mass203.17
IUPAC Name1-[(4-methylphenyl)methyl]azepane
SMILESCc1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C14H21N/c1-13-6-8-14(9-7-13)12-15-10-4-2-3-5-11-15/h6-9H,2-5,10-12H2,1H3
InChIKeyMFBYRXGAUMOSFM-UHFFFAOYSA-N
XLogP3.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;1-[(4-methylphenyl)methyl]piperidine
CID 143603243
2-[4-(carboxymethyl)-7-[(4-methylphenyl)methyl]-1,4,7-triazacyclododec-1-yl]acetic acid
CID 170226705
4-(piperidin-1-ylmethyl)benzenethiol
CID 46785612
4-(azacyclododec-1-ylmethyl)aniline
CID 70405299
N-methyl-4-(piperidin-1-ylmethyl)aniline
CID 18319987
[1-[(4-methylphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 883903
1-benzylazepane
CID 10954328
sodium [4-(piperidin-1-ylmethyl)phenyl]methanolate
CID 86608799
1-[[4-(bromomethyl)phenyl]methyl]piperidine;hydrobromide
CID 163358516
1,7-bis[(3,5-difluorophenyl)methyl]-4,10-bis[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 139159419
1-[(3,4-dimethylphenyl)methyl]piperidine;ethane
CID 176955142
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanol
CID 780027

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]azepane?
The IUPAC name of 1-[(4-methylphenyl)methyl]azepane (CID 3951815) is 1-[(4-methylphenyl)methyl]azepane.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]azepane?
The canonical SMILES for 1-[(4-methylphenyl)methyl]azepane is Cc1ccc(CN2CCCCCC2)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]azepane?
The InChIKey is MFBYRXGAUMOSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N/c1-13-6-8-14(9-7-13)12-15-10-4-2-3-5-11-15/h6-9H,2-5,10-12H2,1H3.
What are the key properties of 1-[(4-methylphenyl)methyl]azepane?
1-[(4-methylphenyl)methyl]azepane has a molecular weight of 203.33 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]azepane is sourced from PubChem (CID 3951815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).