1-cyclohepta-2,4-dien-1-yl-N'-[(2S)-2-ethyl-2-methylcyclohexyl]-N-methylmethanediamine

C18H32N2 — CID 163824197

IUPAC1-cyclohepta-2,4-dien-1-yl-N'-[(2S)-2-ethyl-2-methylcyclohexyl]-N-methylmethanediamine
SMILESCC[C@@]1(C)CCCCC1NC(NC)C1C=CC=CCC1
InChIInChI=1S/C18H32N2/c1-4-18(2)14-10-9-13-16(18)20-17(19-3)15-11-7-5-6-8-12-15/h5-7,11,15-17,19-20H,4,8-10,12-14H2,1-3H3/t15?,16?,17?,18-/m0/s1
InChIKeyNYAABHTYNMDCEA-HLYMMOCJSA-N
MW276.47 g/mol
LogP4.00
Rot. Bonds5

About 1-cyclohepta-2,4-dien-1-yl-N'-[(2S)-2-ethyl-2-methylcyclohexyl]-N-methylmethanediamine

1-cyclohepta-2,4-dien-1-yl-N'-[(2S)-2-ethyl-2-methylcyclohexyl]-N-methylmethanediamine (PubChem CID 163824197) has the molecular formula C18H32N2 and a molecular weight of 276.47 g/mol. Its IUPAC name is 1-cyclohepta-2,4-dien-1-yl-N'-[(2S)-2-ethyl-2-methylcyclohexyl]-N-methylmethanediamine.

Molecular Properties

Compound Name1-cyclohepta-2,4-dien-1-yl-N'-[(2S)-2-ethyl-2-methylcyclohexyl]-N-methylmethanediamine
PubChem CID163824197
Molecular FormulaC18H32N2
Molecular Weight276.47 g/mol
Exact Mass276.26
IUPAC Name1-cyclohepta-2,4-dien-1-yl-N'-[(2S)-2-ethyl-2-methylcyclohexyl]-N-methylmethanediamine
SMILESCC[C@@]1(C)CCCCC1NC(NC)C1C=CC=CCC1
InChIInChI=1S/C18H32N2/c1-4-18(2)14-10-9-13-16(18)20-17(19-3)15-11-7-5-6-8-12-15/h5-7,11,15-17,19-20H,4,8-10,12-14H2,1-3H3/t15?,16?,17?,18-/m0/s1
InChIKeyNYAABHTYNMDCEA-HLYMMOCJSA-N
XLogP4.00
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-cyclohepta-2,4-dien-1-yl-N'-[(2S)-2-ethyl-2-methylcyclohexyl]-N-methylmethanediamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-cyclohepta-1,6-dien-1-ylpentan-3-yl)-N-methylcyclohexan-1-amine
CID 123795219
5-cyclohepta-1,4,6-trien-1-yl-N-ethyl-3-[(5E,6Z)-5-ethylidene-7,9-dimethyl-4-methylidenedeca-6,9-dienyl]-3-propylcyclohexan-1-amine
CID 129019035
N-ethyl-5-[(2Z,4Z)-hepta-2,4,6-trien-3-yl]-3-methyl-3-propylcyclohexan-1-amine
CID 129019219
(1E)-1-N'-[1-[[3-[(Z)-but-2-en-2-yl]cyclohexyl]amino]propyl]-1-N,2,3-trimethylbuta-1,3-diene-1,1-diamine
CID 129269611
(E)-1-N,5,5-trimethyl-6-N-(methylaminomethyl)-2-[(2Z)-penta-2,4-dienyl]oct-1-ene-1,6-diamine
CID 146292359
(2R)-2-[amino-[(1R)-cyclohexa-2,4-dien-1-yl]methyl]-N,2-dimethylcyclohexan-1-amine
CID 155148798
N-ethyl-1-[2-methyl-1-(4-methylcyclohexyl)cyclohept-3-en-1-yl]ethanamine
CID 155448104
1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-methyl-3-methylidene-N-propan-2-ylhexan-2-amine
CID 156321980
N'-[2-[2-[(1Z)-cyclododecen-1-yl]ethyl]cyclohexyl]methanediamine
CID 167019160
1-N'-(5-cyclohex-2-en-1-ylheptyl)-1-N-methylpent-4-ene-1,1-diamine
CID 167138583
N'-(2-ethyl-4-methylidenecyclohexyl)-N-[2-(2-methylprop-1-enyl)penta-2,3-dienyl]methanediamine
CID 174325537
1-N'-[1-[(4Z,6Z)-3,8-dimethylcyclonona-4,6-dien-1-yl]but-3-enyl]-1-N-(2,2-dimethylhexan-3-yl)ethene-1,1-diamine
CID 143357455

Frequently Asked Questions

What is the IUPAC name of 1-cyclohepta-2,4-dien-1-yl-N'-[(2S)-2-ethyl-2-methylcyclohexyl]-N-methylmethanediamine?
The IUPAC name of 1-cyclohepta-2,4-dien-1-yl-N'-[(2S)-2-ethyl-2-methylcyclohexyl]-N-methylmethanediamine (CID 163824197) is 1-cyclohepta-2,4-dien-1-yl-N'-[(2S)-2-ethyl-2-methylcyclohexyl]-N-methylmethanediamine.
What is the SMILES notation for 1-cyclohepta-2,4-dien-1-yl-N'-[(2S)-2-ethyl-2-methylcyclohexyl]-N-methylmethanediamine?
The canonical SMILES for 1-cyclohepta-2,4-dien-1-yl-N'-[(2S)-2-ethyl-2-methylcyclohexyl]-N-methylmethanediamine is CC[C@@]1(C)CCCCC1NC(NC)C1C=CC=CCC1.
What is the InChIKey of 1-cyclohepta-2,4-dien-1-yl-N'-[(2S)-2-ethyl-2-methylcyclohexyl]-N-methylmethanediamine?
The InChIKey is NYAABHTYNMDCEA-HLYMMOCJSA-N. The full InChI is InChI=1S/C18H32N2/c1-4-18(2)14-10-9-13-16(18)20-17(19-3)15-11-7-5-6-8-12-15/h5-7,11,15-17,19-20H,4,8-10,12-14H2,1-3H3/t15?,16?,17?,18-/m0/s1.
What are the key properties of 1-cyclohepta-2,4-dien-1-yl-N'-[(2S)-2-ethyl-2-methylcyclohexyl]-N-methylmethanediamine?
1-cyclohepta-2,4-dien-1-yl-N'-[(2S)-2-ethyl-2-methylcyclohexyl]-N-methylmethanediamine has a molecular weight of 276.47 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohepta-2,4-dien-1-yl-N'-[(2S)-2-ethyl-2-methylcyclohexyl]-N-methylmethanediamine is sourced from PubChem (CID 163824197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).