(3-cyclohexylphenyl)methanamine;ethane;(E)-3-(3-ethylphenyl)prop-2-enal

C28H43NO — CID 142098372

IUPAC(3-cyclohexylphenyl)methanamine;ethane;(E)-3-(3-ethylphenyl)prop-2-enal
SMILESCC.CC.CCc1cccc(/C=C/C=O)c1.NCc1cccc(C2CCCCC2)c1
InChIInChI=1S/C13H19N.C11H12O.2C2H6/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12;1-2-10-5-3-6-11(9-10)7-4-8-12;2*1-2/h4-5,8-9,12H,1-3,6-7,10,14H2;3-9H,2H2,1H3;2*1-2H3/b;7-4+;;
InChIKeyQYYBARGRXBALJZ-SYVOYJLJSA-N
MW409.66 g/mol
LogP7.71
Rot. Bonds5

About (3-cyclohexylphenyl)methanamine;ethane;(E)-3-(3-ethylphenyl)prop-2-enal

(3-cyclohexylphenyl)methanamine;ethane;(E)-3-(3-ethylphenyl)prop-2-enal (PubChem CID 142098372) has the molecular formula C28H43NO and a molecular weight of 409.66 g/mol. Its IUPAC name is (3-cyclohexylphenyl)methanamine;ethane;(E)-3-(3-ethylphenyl)prop-2-enal.

Molecular Properties

Compound Name(3-cyclohexylphenyl)methanamine;ethane;(E)-3-(3-ethylphenyl)prop-2-enal
PubChem CID142098372
Molecular FormulaC28H43NO
Molecular Weight409.66 g/mol
Exact Mass409.33
IUPAC Name(3-cyclohexylphenyl)methanamine;ethane;(E)-3-(3-ethylphenyl)prop-2-enal
SMILESCC.CC.CCc1cccc(/C=C/C=O)c1.NCc1cccc(C2CCCCC2)c1
InChIInChI=1S/C13H19N.C11H12O.2C2H6/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12;1-2-10-5-3-6-11(9-10)7-4-8-12;2*1-2/h4-5,8-9,12H,1-3,6-7,10,14H2;3-9H,2H2,1H3;2*1-2H3/b;7-4+;;
InChIKeyQYYBARGRXBALJZ-SYVOYJLJSA-N
XLogP7.71
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.66
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-ethylcycloheptyl)phenyl]methanamine
CID 123307972
(3-cyclohexylphenyl)methanamine;4,5-dimethoxy-2-(methylamino)benzaldehyde;ethane
CID 142098307
3-(3-cycloheptylphenyl)propanal
CID 117332990
cyclobutylbenzene;ethane;1-ethyl-3-methylbenzene
CID 142052735
1-cyclohexyl-3-[(E)-2-phenylethenyl]benzene
CID 168854089
(E)-1-[4-(3-ethylphenyl)cyclohexyl]-3-phenylprop-2-en-1-one
CID 89126413
(E)-3-(3-cyclobutylphenyl)prop-2-en-1-amine
CID 117280896
N-[(3-cyclopropylphenyl)methyl]-1-(4-ethylphenyl)methanamine
CID 106899392
1-[(3-cyclohexylphenyl)methyl]cyclopropan-1-amine
CID 117331180
(2E,4E)-5-(3-ethylphenyl)penta-2,4-dienoic acid
CID 22003641
(3-piperidin-3-ylphenyl)methanamine
CID 82603658
(3-cyclohexylphenyl)methanethiol
CID 22000684

Frequently Asked Questions

What is the IUPAC name of (3-cyclohexylphenyl)methanamine;ethane;(E)-3-(3-ethylphenyl)prop-2-enal?
The IUPAC name of (3-cyclohexylphenyl)methanamine;ethane;(E)-3-(3-ethylphenyl)prop-2-enal (CID 142098372) is (3-cyclohexylphenyl)methanamine;ethane;(E)-3-(3-ethylphenyl)prop-2-enal.
What is the SMILES notation for (3-cyclohexylphenyl)methanamine;ethane;(E)-3-(3-ethylphenyl)prop-2-enal?
The canonical SMILES for (3-cyclohexylphenyl)methanamine;ethane;(E)-3-(3-ethylphenyl)prop-2-enal is CC.CC.CCc1cccc(/C=C/C=O)c1.NCc1cccc(C2CCCCC2)c1.
What is the InChIKey of (3-cyclohexylphenyl)methanamine;ethane;(E)-3-(3-ethylphenyl)prop-2-enal?
The InChIKey is QYYBARGRXBALJZ-SYVOYJLJSA-N. The full InChI is InChI=1S/C13H19N.C11H12O.2C2H6/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12;1-2-10-5-3-6-11(9-10)7-4-8-12;2*1-2/h4-5,8-9,12H,1-3,6-7,10,14H2;3-9H,2H2,1H3;2*1-2H3/b;7-4+;;.
What are the key properties of (3-cyclohexylphenyl)methanamine;ethane;(E)-3-(3-ethylphenyl)prop-2-enal?
(3-cyclohexylphenyl)methanamine;ethane;(E)-3-(3-ethylphenyl)prop-2-enal has a molecular weight of 409.66 g/mol, XLogP of 7.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclohexylphenyl)methanamine;ethane;(E)-3-(3-ethylphenyl)prop-2-enal is sourced from PubChem (CID 142098372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).