ethane;N-(3-ethoxypropyl)-5-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine

C19H37NO — CID 143587806

IUPACethane;N-(3-ethoxypropyl)-5-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine
SMILESCC.CC.CCOCCCN(C)C1=CCC=C(CC)C=C1
InChIInChI=1S/C15H25NO.2C2H6/c1-4-14-8-6-9-15(11-10-14)16(3)12-7-13-17-5-2;2*1-2/h8-11H,4-7,12-13H2,1-3H3;2*1-2H3
InChIKeyKYUJJGIDMSMWMD-UHFFFAOYSA-N
MW295.51 g/mol
LogP5.58
Rot. Bonds7

About ethane;N-(3-ethoxypropyl)-5-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine

ethane;N-(3-ethoxypropyl)-5-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine (PubChem CID 143587806) has the molecular formula C19H37NO and a molecular weight of 295.51 g/mol. Its IUPAC name is ethane;N-(3-ethoxypropyl)-5-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound Nameethane;N-(3-ethoxypropyl)-5-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine
PubChem CID143587806
Molecular FormulaC19H37NO
Molecular Weight295.51 g/mol
Exact Mass295.29
IUPAC Nameethane;N-(3-ethoxypropyl)-5-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine
SMILESCC.CC.CCOCCCN(C)C1=CCC=C(CC)C=C1
InChIInChI=1S/C15H25NO.2C2H6/c1-4-14-8-6-9-15(11-10-14)16(3)12-7-13-17-5-2;2*1-2/h8-11H,4-7,12-13H2,1-3H3;2*1-2H3
InChIKeyKYUJJGIDMSMWMD-UHFFFAOYSA-N
XLogP5.58
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.51
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(7-Methylcyclohepta-1,4,6-trien-1-yl)-1,3-oxazinane
CID 132038741
(3E,5Z)-3-ethoxy-N,2-dimethyl-N-[(3Z,5Z)-5-methyl-6-(4-methylcyclohepta-1,3,5-trien-1-yl)hepta-1,3,5-trien-2-yl]octa-3,5-dien-1-amine
CID 134268318
N-(2-ethoxyethyl)-N,4-dimethylcyclohepta-1,4,6-trien-1-amine;yttrium
CID 142097116
ethane;(4E)-N-ethyl-N,7-dimethylocta-4,6-dien-4-amine;methoxymethane
CID 144528750
(3Z)-N-(3-methoxybutyl)-N,5-dimethylhexa-1,3,5-trien-2-amine
CID 153334037
(2E,3Z)-2,3-di(ethylidene)-1-(3-methoxy-2-methylpropyl)pyrrole
CID 169694748
ethane;N-(3-methoxypropyl)-N,N'-dimethyl-N'-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]ethane-1,2-diamine
CID 171071699
(3Z)-N-[(2S)-butan-2-yl]-N-(3-methoxypropyl)hexa-1,3-dien-2-amine
CID 173968545
N-(2-ethoxyethyl)-N,4-dimethylcyclohepta-1,4,6-trien-1-amine
CID 142097117
N-(2-methoxyethyl)-6-methyl-N-[(E)-2-methylpent-2-enyl]cyclohepta-1,3,5-trien-1-amine
CID 142844445
N-(3-ethoxypropyl)-5-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine
CID 143587807
N-(3-methoxypropyl)-N,N'-dimethyl-N'-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]ethane-1,2-diamine
CID 171071700

Frequently Asked Questions

What is the IUPAC name of ethane;N-(3-ethoxypropyl)-5-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine?
The IUPAC name of ethane;N-(3-ethoxypropyl)-5-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine (CID 143587806) is ethane;N-(3-ethoxypropyl)-5-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for ethane;N-(3-ethoxypropyl)-5-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for ethane;N-(3-ethoxypropyl)-5-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine is CC.CC.CCOCCCN(C)C1=CCC=C(CC)C=C1.
What is the InChIKey of ethane;N-(3-ethoxypropyl)-5-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine?
The InChIKey is KYUJJGIDMSMWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO.2C2H6/c1-4-14-8-6-9-15(11-10-14)16(3)12-7-13-17-5-2;2*1-2/h8-11H,4-7,12-13H2,1-3H3;2*1-2H3.
What are the key properties of ethane;N-(3-ethoxypropyl)-5-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine?
ethane;N-(3-ethoxypropyl)-5-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine has a molecular weight of 295.51 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(3-ethoxypropyl)-5-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 143587806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).