N-ethyl-N-methyl-4-(4-methylcyclonona-1,4,6-trien-1-yl)cycloheptan-1-amine

C20H33N — CID 123748546

IUPACN-ethyl-N-methyl-4-(4-methylcyclonona-1,4,6-trien-1-yl)cycloheptan-1-amine
SMILESCCN(C)C1CCCC(C2=CCC(C)=CC=CCC2)CC1
InChIInChI=1S/C20H33N/c1-4-21(3)20-12-8-11-19(15-16-20)18-10-7-5-6-9-17(2)13-14-18/h5-6,9,14,19-20H,4,7-8,10-13,15-16H2,1-3H3
InChIKeyMPELTABZMLWZMS-UHFFFAOYSA-N
MW287.49 g/mol
LogP5.50
Rot. Bonds3

About N-ethyl-N-methyl-4-(4-methylcyclonona-1,4,6-trien-1-yl)cycloheptan-1-amine

N-ethyl-N-methyl-4-(4-methylcyclonona-1,4,6-trien-1-yl)cycloheptan-1-amine (PubChem CID 123748546) has the molecular formula C20H33N and a molecular weight of 287.49 g/mol. Its IUPAC name is N-ethyl-N-methyl-4-(4-methylcyclonona-1,4,6-trien-1-yl)cycloheptan-1-amine.

Molecular Properties

Compound NameN-ethyl-N-methyl-4-(4-methylcyclonona-1,4,6-trien-1-yl)cycloheptan-1-amine
PubChem CID123748546
Molecular FormulaC20H33N
Molecular Weight287.49 g/mol
Exact Mass287.26
IUPAC NameN-ethyl-N-methyl-4-(4-methylcyclonona-1,4,6-trien-1-yl)cycloheptan-1-amine
SMILESCCN(C)C1CCCC(C2=CCC(C)=CC=CCC2)CC1
InChIInChI=1S/C20H33N/c1-4-21(3)20-12-8-11-19(15-16-20)18-10-7-5-6-9-17(2)13-14-18/h5-6,9,14,19-20H,4,7-8,10-13,15-16H2,1-3H3
InChIKeyMPELTABZMLWZMS-UHFFFAOYSA-N
XLogP5.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.49
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(7-cyclobutyl-3-ethenyl-1,1-difluoronona-4,6-dien-2-yl)-N,5-diethylcyclohept-3-en-1-amine
CID 91475343
2-[(4Z)-6-fluoro-2-methyl-3-methylidenehepta-4,6-dienyl]-1-propan-2-ylpyrrolidine
CID 145351260
2-N-[2-[(4Z)-8-fluoro-3-methyl-2-(2-methylpropyl)cyclonona-2,4,8-trien-1-yl]ethyl]-1-N,1-N,2-N-trimethylbutane-1,2-diamine
CID 174279346
(4S)-5-ethyl-1-[3-(1-fluoroethenyl)cyclohepta-1,2,4,6-tetraen-1-yl]-4-(2-fluoroethyl)-2-methyl-N,N-dipropylnon-8-en-4-amine
CID 174279458
N,N-dimethyl-6-propylundec-7-en-4-amine
CID 170848026
N,N-dimethyl-6-propylundec-8-en-4-amine
CID 170848027
N,N-dimethyl-8-pentylpentadec-9-en-6-amine
CID 170848028
N,N-dimethyl-8-pentylpentadec-10-en-6-amine
CID 170848029
N,N,1,3,8-pentamethyl-4,5,6,7,8,8a-hexahydroazulen-5-amine
CID 20660074
N,N-diethyl-1-(9-methyl-4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-5-yl)propan-1-amine
CID 22758152
N-butyl-N-[2-[4,5-di(pentan-2-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine
CID 23295287
N-butyl-N-[2-[2,5-di(pentan-2-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine
CID 54275402

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methyl-4-(4-methylcyclonona-1,4,6-trien-1-yl)cycloheptan-1-amine?
The IUPAC name of N-ethyl-N-methyl-4-(4-methylcyclonona-1,4,6-trien-1-yl)cycloheptan-1-amine (CID 123748546) is N-ethyl-N-methyl-4-(4-methylcyclonona-1,4,6-trien-1-yl)cycloheptan-1-amine.
What is the SMILES notation for N-ethyl-N-methyl-4-(4-methylcyclonona-1,4,6-trien-1-yl)cycloheptan-1-amine?
The canonical SMILES for N-ethyl-N-methyl-4-(4-methylcyclonona-1,4,6-trien-1-yl)cycloheptan-1-amine is CCN(C)C1CCCC(C2=CCC(C)=CC=CCC2)CC1.
What is the InChIKey of N-ethyl-N-methyl-4-(4-methylcyclonona-1,4,6-trien-1-yl)cycloheptan-1-amine?
The InChIKey is MPELTABZMLWZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N/c1-4-21(3)20-12-8-11-19(15-16-20)18-10-7-5-6-9-17(2)13-14-18/h5-6,9,14,19-20H,4,7-8,10-13,15-16H2,1-3H3.
What are the key properties of N-ethyl-N-methyl-4-(4-methylcyclonona-1,4,6-trien-1-yl)cycloheptan-1-amine?
N-ethyl-N-methyl-4-(4-methylcyclonona-1,4,6-trien-1-yl)cycloheptan-1-amine has a molecular weight of 287.49 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-4-(4-methylcyclonona-1,4,6-trien-1-yl)cycloheptan-1-amine is sourced from PubChem (CID 123748546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).