2-[3-ethyl-4-[4-(4-nonylcyclohexyl)phenyl]phenyl]-N,N-dimethylethanamine;prop-2-enal

C36H55NO — CID 142282909

IUPAC2-[3-ethyl-4-[4-(4-nonylcyclohexyl)phenyl]phenyl]-N,N-dimethylethanamine;prop-2-enal
SMILESC=CC=O.CCCCCCCCCC1CCC(c2ccc(-c3ccc(CCN(C)C)cc3CC)cc2)CC1
InChIInChI=1S/C33H51N.C3H4O/c1-5-7-8-9-10-11-12-13-27-14-17-30(18-15-27)31-19-21-32(22-20-31)33-23-16-28(24-25-34(3)4)26-29(33)6-2;1-2-3-4/h16,19-23,26-27,30H,5-15,17-18,24-25H2,1-4H3;2-3H,1H2
InChIKeyAVAYBOQYIYDEGG-UHFFFAOYSA-N
MW517.84 g/mol
LogP9.81
Rot. Bonds15

About 2-[3-ethyl-4-[4-(4-nonylcyclohexyl)phenyl]phenyl]-N,N-dimethylethanamine;prop-2-enal

2-[3-ethyl-4-[4-(4-nonylcyclohexyl)phenyl]phenyl]-N,N-dimethylethanamine;prop-2-enal (PubChem CID 142282909) has the molecular formula C36H55NO and a molecular weight of 517.84 g/mol. Its IUPAC name is 2-[3-ethyl-4-[4-(4-nonylcyclohexyl)phenyl]phenyl]-N,N-dimethylethanamine;prop-2-enal.

Molecular Properties

Compound Name2-[3-ethyl-4-[4-(4-nonylcyclohexyl)phenyl]phenyl]-N,N-dimethylethanamine;prop-2-enal
PubChem CID142282909
Molecular FormulaC36H55NO
Molecular Weight517.84 g/mol
Exact Mass517.43
IUPAC Name2-[3-ethyl-4-[4-(4-nonylcyclohexyl)phenyl]phenyl]-N,N-dimethylethanamine;prop-2-enal
SMILESC=CC=O.CCCCCCCCCC1CCC(c2ccc(-c3ccc(CCN(C)C)cc3CC)cc2)CC1
InChIInChI=1S/C33H51N.C3H4O/c1-5-7-8-9-10-11-12-13-27-14-17-30(18-15-27)31-19-21-32(22-20-31)33-23-16-28(24-25-34(3)4)26-29(33)6-2;1-2-3-4/h16,19-23,26-27,30H,5-15,17-18,24-25H2,1-4H3;2-3H,1H2
InChIKeyAVAYBOQYIYDEGG-UHFFFAOYSA-N
XLogP9.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.84
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-butyl-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 162428601
[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methanol
CID 118150513
4-(3,3-dimethoxypropyl)-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene;ethane
CID 142281448
3-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine
CID 135218755
4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenol
CID 139457537
N-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]prop-2-enamide
CID 135214843
1-[4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]anilino]prop-2-en-1-ol
CID 135218667
1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20539243
1-hexyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539240
1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20539325
1-(4-hexylcyclohexyl)-4-(4-propylphenyl)benzene
CID 20539374
1-heptyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20538951

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-4-[4-(4-nonylcyclohexyl)phenyl]phenyl]-N,N-dimethylethanamine;prop-2-enal?
The IUPAC name of 2-[3-ethyl-4-[4-(4-nonylcyclohexyl)phenyl]phenyl]-N,N-dimethylethanamine;prop-2-enal (CID 142282909) is 2-[3-ethyl-4-[4-(4-nonylcyclohexyl)phenyl]phenyl]-N,N-dimethylethanamine;prop-2-enal.
What is the SMILES notation for 2-[3-ethyl-4-[4-(4-nonylcyclohexyl)phenyl]phenyl]-N,N-dimethylethanamine;prop-2-enal?
The canonical SMILES for 2-[3-ethyl-4-[4-(4-nonylcyclohexyl)phenyl]phenyl]-N,N-dimethylethanamine;prop-2-enal is C=CC=O.CCCCCCCCCC1CCC(c2ccc(-c3ccc(CCN(C)C)cc3CC)cc2)CC1.
What is the InChIKey of 2-[3-ethyl-4-[4-(4-nonylcyclohexyl)phenyl]phenyl]-N,N-dimethylethanamine;prop-2-enal?
The InChIKey is AVAYBOQYIYDEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N.C3H4O/c1-5-7-8-9-10-11-12-13-27-14-17-30(18-15-27)31-19-21-32(22-20-31)33-23-16-28(24-25-34(3)4)26-29(33)6-2;1-2-3-4/h16,19-23,26-27,30H,5-15,17-18,24-25H2,1-4H3;2-3H,1H2.
What are the key properties of 2-[3-ethyl-4-[4-(4-nonylcyclohexyl)phenyl]phenyl]-N,N-dimethylethanamine;prop-2-enal?
2-[3-ethyl-4-[4-(4-nonylcyclohexyl)phenyl]phenyl]-N,N-dimethylethanamine;prop-2-enal has a molecular weight of 517.84 g/mol, XLogP of 9.81, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-4-[4-(4-nonylcyclohexyl)phenyl]phenyl]-N,N-dimethylethanamine;prop-2-enal is sourced from PubChem (CID 142282909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).