ethane;3-ethyl-7-methyl-4H-azepine

C13H25N — CID 142452489

IUPACethane;3-ethyl-7-methyl-4H-azepine
SMILESCC.CC.CCC1=CN=C(C)C=CC1
InChIInChI=1S/C9H13N.2C2H6/c1-3-9-6-4-5-8(2)10-7-9;2*1-2/h4-5,7H,3,6H2,1-2H3;2*1-2H3
InChIKeyIPBDPNQILLNENC-UHFFFAOYSA-N
MW195.35 g/mol
LogP4.75
Rot. Bonds1

About ethane;3-ethyl-7-methyl-4H-azepine

ethane;3-ethyl-7-methyl-4H-azepine (PubChem CID 142452489) has the molecular formula C13H25N and a molecular weight of 195.35 g/mol. Its IUPAC name is ethane;3-ethyl-7-methyl-4H-azepine.

Molecular Properties

Compound Nameethane;3-ethyl-7-methyl-4H-azepine
PubChem CID142452489
Molecular FormulaC13H25N
Molecular Weight195.35 g/mol
Exact Mass195.20
IUPAC Nameethane;3-ethyl-7-methyl-4H-azepine
SMILESCC.CC.CCC1=CN=C(C)C=CC1
InChIInChI=1S/C9H13N.2C2H6/c1-3-9-6-4-5-8(2)10-7-9;2*1-2/h4-5,7H,3,6H2,1-2H3;2*1-2H3
InChIKeyIPBDPNQILLNENC-UHFFFAOYSA-N
XLogP4.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.35
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[1-fluoro-1-[3-(1-fluoroethyl)-4H-azepin-7-yl]propyl]phosphane
CID 137467737
3-methyl-7-(trifluoromethyl)-4H-azepine
CID 142851450
6-fluoro-3,7-dimethyl-4H-azepine
CID 166836669
1,1-difluoro-N-[(E)-2-methylhex-1-enyl]hex-3-en-2-imine
CID 166907556
(2Z,6E)-7-fluoro-8-methyl-6-propyl-4,5-dihydroazocine
CID 166976488
3-(1-fluorobutyl)-7-methyl-4H-azepine
CID 166991046
(2E,6Z)-8-methyl-3-(trifluoromethyl)-4,5-dihydroazocine
CID 176922193
(Z)-N-[(E)-but-1-enyl]-3-[(E)-1-fluoroprop-1-enyl]-4-methylhept-3-en-2-imine
CID 145143636
6-(2,2-dimethylpropyl)-7-methyl-4H-azepine
CID 67560950
(2Z,6Z,8Z)-3,10-dimethyl-4,5-dihydroazecine
CID 68308303
N-ethenyl-4-methylpent-3-en-2-imine
CID 87074370
(Z)-3-methyl-N-[(Z)-prop-1-enyl]pent-3-en-2-imine
CID 88286411

Frequently Asked Questions

What is the IUPAC name of ethane;3-ethyl-7-methyl-4H-azepine?
The IUPAC name of ethane;3-ethyl-7-methyl-4H-azepine (CID 142452489) is ethane;3-ethyl-7-methyl-4H-azepine.
What is the SMILES notation for ethane;3-ethyl-7-methyl-4H-azepine?
The canonical SMILES for ethane;3-ethyl-7-methyl-4H-azepine is CC.CC.CCC1=CN=C(C)C=CC1.
What is the InChIKey of ethane;3-ethyl-7-methyl-4H-azepine?
The InChIKey is IPBDPNQILLNENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.2C2H6/c1-3-9-6-4-5-8(2)10-7-9;2*1-2/h4-5,7H,3,6H2,1-2H3;2*1-2H3.
What are the key properties of ethane;3-ethyl-7-methyl-4H-azepine?
ethane;3-ethyl-7-methyl-4H-azepine has a molecular weight of 195.35 g/mol, XLogP of 4.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethyl-7-methyl-4H-azepine is sourced from PubChem (CID 142452489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).