2-(aminomethyl)-3-methyl-4-[2-[3-methyl-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl]ethyl]-2,3-dihydro-1H-pyrrole-5-carbaldehyde;ethane;ethenamine;ethene;prop-1-ene

C37H63N3O — CID 156727360

IUPAC2-(aminomethyl)-3-methyl-4-[2-[3-methyl-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl]ethyl]-2,3-dihydro-1H-pyrrole-5-carbaldehyde;ethane;ethenamine;ethene;prop-1-ene
SMILESC=C.C=CC.C=CN.CC.CCCCCc1cc(C)c(C2C=C(C)CCC2)c(CCC2=C(C=O)NC(CN)C2C)c1
InChIInChI=1S/C28H42N2O.C3H6.C2H5N.C2H6.C2H4/c1-5-6-7-10-22-15-20(3)28(23-11-8-9-19(2)14-23)24(16-22)12-13-25-21(4)26(17-29)30-27(25)18-31;1-3-2;1-2-3;2*1-2/h14-16,18,21,23,26,30H,5-13,17,29H2,1-4H3;3H,1H2,2H3;2H,1,3H2;1-2H3;1-2H2
InChIKeyQIGMWOGSQVIFNJ-UHFFFAOYSA-N
MW565.93 g/mol
LogP9.00
Rot. Bonds10

About 2-(aminomethyl)-3-methyl-4-[2-[3-methyl-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl]ethyl]-2,3-dihydro-1H-pyrrole-5-carbaldehyde;ethane;ethenamine;ethene;prop-1-ene

2-(aminomethyl)-3-methyl-4-[2-[3-methyl-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl]ethyl]-2,3-dihydro-1H-pyrrole-5-carbaldehyde;ethane;ethenamine;ethene;prop-1-ene (PubChem CID 156727360) has the molecular formula C37H63N3O and a molecular weight of 565.93 g/mol. Its IUPAC name is 2-(aminomethyl)-3-methyl-4-[2-[3-methyl-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl]ethyl]-2,3-dihydro-1H-pyrrole-5-carbaldehyde;ethane;ethenamine;ethene;prop-1-ene.

Molecular Properties

Compound Name2-(aminomethyl)-3-methyl-4-[2-[3-methyl-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl]ethyl]-2,3-dihydro-1H-pyrrole-5-carbaldehyde;ethane;ethenamine;ethene;prop-1-ene
PubChem CID156727360
Molecular FormulaC37H63N3O
Molecular Weight565.93 g/mol
Exact Mass565.50
IUPAC Name2-(aminomethyl)-3-methyl-4-[2-[3-methyl-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl]ethyl]-2,3-dihydro-1H-pyrrole-5-carbaldehyde;ethane;ethenamine;ethene;prop-1-ene
SMILESC=C.C=CC.C=CN.CC.CCCCCc1cc(C)c(C2C=C(C)CCC2)c(CCC2=C(C=O)NC(CN)C2C)c1
InChIInChI=1S/C28H42N2O.C3H6.C2H5N.C2H6.C2H4/c1-5-6-7-10-22-15-20(3)28(23-11-8-9-19(2)14-23)24(16-22)12-13-25-21(4)26(17-29)30-27(25)18-31;1-3-2;1-2-3;2*1-2/h14-16,18,21,23,26,30H,5-13,17,29H2,1-4H3;3H,1H2,2H3;2H,1,3H2;1-2H3;1-2H2
InChIKeyQIGMWOGSQVIFNJ-UHFFFAOYSA-N
XLogP9.00
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.93
LogP ≤ 59.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-methyl-4-[2-[3-methyl-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl]ethyl]-2,3-dihydro-1H-pyrrole-5-carbaldehyde;ethane;ethenamine;ethene;prop-1-ene?
The IUPAC name of 2-(aminomethyl)-3-methyl-4-[2-[3-methyl-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl]ethyl]-2,3-dihydro-1H-pyrrole-5-carbaldehyde;ethane;ethenamine;ethene;prop-1-ene (CID 156727360) is 2-(aminomethyl)-3-methyl-4-[2-[3-methyl-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl]ethyl]-2,3-dihydro-1H-pyrrole-5-carbaldehyde;ethane;ethenamine;ethene;prop-1-ene.
What is the SMILES notation for 2-(aminomethyl)-3-methyl-4-[2-[3-methyl-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl]ethyl]-2,3-dihydro-1H-pyrrole-5-carbaldehyde;ethane;ethenamine;ethene;prop-1-ene?
The canonical SMILES for 2-(aminomethyl)-3-methyl-4-[2-[3-methyl-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl]ethyl]-2,3-dihydro-1H-pyrrole-5-carbaldehyde;ethane;ethenamine;ethene;prop-1-ene is C=C.C=CC.C=CN.CC.CCCCCc1cc(C)c(C2C=C(C)CCC2)c(CCC2=C(C=O)NC(CN)C2C)c1.
What is the InChIKey of 2-(aminomethyl)-3-methyl-4-[2-[3-methyl-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl]ethyl]-2,3-dihydro-1H-pyrrole-5-carbaldehyde;ethane;ethenamine;ethene;prop-1-ene?
The InChIKey is QIGMWOGSQVIFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O.C3H6.C2H5N.C2H6.C2H4/c1-5-6-7-10-22-15-20(3)28(23-11-8-9-19(2)14-23)24(16-22)12-13-25-21(4)26(17-29)30-27(25)18-31;1-3-2;1-2-3;2*1-2/h14-16,18,21,23,26,30H,5-13,17,29H2,1-4H3;3H,1H2,2H3;2H,1,3H2;1-2H3;1-2H2.
What are the key properties of 2-(aminomethyl)-3-methyl-4-[2-[3-methyl-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl]ethyl]-2,3-dihydro-1H-pyrrole-5-carbaldehyde;ethane;ethenamine;ethene;prop-1-ene?
2-(aminomethyl)-3-methyl-4-[2-[3-methyl-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl]ethyl]-2,3-dihydro-1H-pyrrole-5-carbaldehyde;ethane;ethenamine;ethene;prop-1-ene has a molecular weight of 565.93 g/mol, XLogP of 9.00, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-methyl-4-[2-[3-methyl-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl]ethyl]-2,3-dihydro-1H-pyrrole-5-carbaldehyde;ethane;ethenamine;ethene;prop-1-ene is sourced from PubChem (CID 156727360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).