1-ethyl-4-methylbenzene;heptan-3-amine;hept-6-en-3-one;2-methyl-1,2,3,4-tetrahydronaphthalene

C34H55NO — CID 143950492

IUPAC1-ethyl-4-methylbenzene;heptan-3-amine;hept-6-en-3-one;2-methyl-1,2,3,4-tetrahydronaphthalene
SMILESC=CCCC(=O)CC.CC1CCc2ccccc2C1.CCCCC(N)CC.CCc1ccc(C)cc1
InChIInChI=1S/C11H14.C9H12.C7H17N.C7H12O/c1-9-6-7-10-4-2-3-5-11(10)8-9;1-3-9-6-4-8(2)5-7-9;2*1-3-5-6-7(8)4-2/h2-5,9H,6-8H2,1H3;4-7H,3H2,1-2H3;7H,3-6,8H2,1-2H3;3H,1,4-6H2,2H3
InChIKeyMSFWVAWUFCUYPU-UHFFFAOYSA-N
MW493.82 g/mol
LogP9.21
Rot. Bonds9

About 1-ethyl-4-methylbenzene;heptan-3-amine;hept-6-en-3-one;2-methyl-1,2,3,4-tetrahydronaphthalene

1-ethyl-4-methylbenzene;heptan-3-amine;hept-6-en-3-one;2-methyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 143950492) has the molecular formula C34H55NO and a molecular weight of 493.82 g/mol. Its IUPAC name is 1-ethyl-4-methylbenzene;heptan-3-amine;hept-6-en-3-one;2-methyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name1-ethyl-4-methylbenzene;heptan-3-amine;hept-6-en-3-one;2-methyl-1,2,3,4-tetrahydronaphthalene
PubChem CID143950492
Molecular FormulaC34H55NO
Molecular Weight493.82 g/mol
Exact Mass493.43
IUPAC Name1-ethyl-4-methylbenzene;heptan-3-amine;hept-6-en-3-one;2-methyl-1,2,3,4-tetrahydronaphthalene
SMILESC=CCCC(=O)CC.CC1CCc2ccccc2C1.CCCCC(N)CC.CCc1ccc(C)cc1
InChIInChI=1S/C11H14.C9H12.C7H17N.C7H12O/c1-9-6-7-10-4-2-3-5-11(10)8-9;1-3-9-6-4-8(2)5-7-9;2*1-3-5-6-7(8)4-2/h2-5,9H,6-8H2,1H3;4-7H,3H2,1-2H3;7H,3-6,8H2,1-2H3;3H,1,4-6H2,2H3
InChIKeyMSFWVAWUFCUYPU-UHFFFAOYSA-N
XLogP9.21
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.82
LogP ≤ 59.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-ethyl-4-methylbenzene;heptan-3-amine;hept-6-en-3-one;2-methyl-1,2,3,4-tetrahydronaphthalene 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-(4-methylphenyl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)ethanamine
CID 65404581
1-(1,2,3,4-tetrahydronaphthalen-2-yl)nonan-1-ol
CID 65410598
2-(4-ethylphenyl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)ethanol
CID 65409816
2-amino-N-(1,2,3,4-tetrahydronaphthalen-2-yl)hexanamide
CID 62305097
CID 143761551
CID 143761551
2-[bromo-(4-ethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 107127474
ethane;(1R)-1-[4-fluoro-2-[(3Z)-penta-1,3-dien-2-yl]phenoxy]-2-methyl-1,2,3,4-tetrahydronaphthalene;heptan-3-amine
CID 143950504
2-(1,2,3,4-tetrahydronaphthalen-2-yl)butanoic acid
CID 142773351
N-ethenyl-3-[[(2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]oxy]aniline;heptan-3-amine
CID 143950852
[4-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] heptanoate
CID 20500192
N-ethyl-1-(1,2,3,4-tetrahydronaphthalen-2-yl)but-3-en-1-amine
CID 65405177
[10-(2-ethylhexanoyloxy)-3-methyl-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate
CID 153323301

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-methylbenzene;heptan-3-amine;hept-6-en-3-one;2-methyl-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 1-ethyl-4-methylbenzene;heptan-3-amine;hept-6-en-3-one;2-methyl-1,2,3,4-tetrahydronaphthalene (CID 143950492) is 1-ethyl-4-methylbenzene;heptan-3-amine;hept-6-en-3-one;2-methyl-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 1-ethyl-4-methylbenzene;heptan-3-amine;hept-6-en-3-one;2-methyl-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 1-ethyl-4-methylbenzene;heptan-3-amine;hept-6-en-3-one;2-methyl-1,2,3,4-tetrahydronaphthalene is C=CCCC(=O)CC.CC1CCc2ccccc2C1.CCCCC(N)CC.CCc1ccc(C)cc1.
What is the InChIKey of 1-ethyl-4-methylbenzene;heptan-3-amine;hept-6-en-3-one;2-methyl-1,2,3,4-tetrahydronaphthalene?
The InChIKey is MSFWVAWUFCUYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14.C9H12.C7H17N.C7H12O/c1-9-6-7-10-4-2-3-5-11(10)8-9;1-3-9-6-4-8(2)5-7-9;2*1-3-5-6-7(8)4-2/h2-5,9H,6-8H2,1H3;4-7H,3H2,1-2H3;7H,3-6,8H2,1-2H3;3H,1,4-6H2,2H3.
What are the key properties of 1-ethyl-4-methylbenzene;heptan-3-amine;hept-6-en-3-one;2-methyl-1,2,3,4-tetrahydronaphthalene?
1-ethyl-4-methylbenzene;heptan-3-amine;hept-6-en-3-one;2-methyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 493.82 g/mol, XLogP of 9.21, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methylbenzene;heptan-3-amine;hept-6-en-3-one;2-methyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 143950492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).