2-N-(4-ethyl-4-methylcyclohexa-1,5-dien-1-yl)-2-N-methyl-1-N-(3-propan-2-ylpenta-1,4-dien-2-yl)prop-2-ene-1,2-diamine

C21H34N2 — CID 166732647

IUPAC2-N-(4-ethyl-4-methylcyclohexa-1,5-dien-1-yl)-2-N-methyl-1-N-(3-propan-2-ylpenta-1,4-dien-2-yl)prop-2-ene-1,2-diamine
SMILESC=CC(C(=C)NCC(=C)N(C)C1=CCC(C)(CC)C=C1)C(C)C
InChIInChI=1S/C21H34N2/c1-9-20(16(3)4)18(6)22-15-17(5)23(8)19-11-13-21(7,10-2)14-12-19/h9,11-13,16,20,22H,1,5-6,10,14-15H2,2-4,7-8H3
InChIKeyOKVGTSIGTSNNCR-UHFFFAOYSA-N
MW314.52 g/mol
LogP5.25
Rot. Bonds9

About 2-N-(4-ethyl-4-methylcyclohexa-1,5-dien-1-yl)-2-N-methyl-1-N-(3-propan-2-ylpenta-1,4-dien-2-yl)prop-2-ene-1,2-diamine

2-N-(4-ethyl-4-methylcyclohexa-1,5-dien-1-yl)-2-N-methyl-1-N-(3-propan-2-ylpenta-1,4-dien-2-yl)prop-2-ene-1,2-diamine (PubChem CID 166732647) has the molecular formula C21H34N2 and a molecular weight of 314.52 g/mol. Its IUPAC name is 2-N-(4-ethyl-4-methylcyclohexa-1,5-dien-1-yl)-2-N-methyl-1-N-(3-propan-2-ylpenta-1,4-dien-2-yl)prop-2-ene-1,2-diamine.

Molecular Properties

Compound Name2-N-(4-ethyl-4-methylcyclohexa-1,5-dien-1-yl)-2-N-methyl-1-N-(3-propan-2-ylpenta-1,4-dien-2-yl)prop-2-ene-1,2-diamine
PubChem CID166732647
Molecular FormulaC21H34N2
Molecular Weight314.52 g/mol
Exact Mass314.27
IUPAC Name2-N-(4-ethyl-4-methylcyclohexa-1,5-dien-1-yl)-2-N-methyl-1-N-(3-propan-2-ylpenta-1,4-dien-2-yl)prop-2-ene-1,2-diamine
SMILESC=CC(C(=C)NCC(=C)N(C)C1=CCC(C)(CC)C=C1)C(C)C
InChIInChI=1S/C21H34N2/c1-9-20(16(3)4)18(6)22-15-17(5)23(8)19-11-13-21(7,10-2)14-12-19/h9,11-13,16,20,22H,1,5-6,10,14-15H2,2-4,7-8H3
InChIKeyOKVGTSIGTSNNCR-UHFFFAOYSA-N
XLogP5.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.52
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-ethyl-4-methylcyclohexa-1,5-dien-1-yl)-2-N-methyl-1-N-(3-propan-2-ylpenta-1,4-dien-2-yl)prop-2-ene-1,2-diamine?
The IUPAC name of 2-N-(4-ethyl-4-methylcyclohexa-1,5-dien-1-yl)-2-N-methyl-1-N-(3-propan-2-ylpenta-1,4-dien-2-yl)prop-2-ene-1,2-diamine (CID 166732647) is 2-N-(4-ethyl-4-methylcyclohexa-1,5-dien-1-yl)-2-N-methyl-1-N-(3-propan-2-ylpenta-1,4-dien-2-yl)prop-2-ene-1,2-diamine.
What is the SMILES notation for 2-N-(4-ethyl-4-methylcyclohexa-1,5-dien-1-yl)-2-N-methyl-1-N-(3-propan-2-ylpenta-1,4-dien-2-yl)prop-2-ene-1,2-diamine?
The canonical SMILES for 2-N-(4-ethyl-4-methylcyclohexa-1,5-dien-1-yl)-2-N-methyl-1-N-(3-propan-2-ylpenta-1,4-dien-2-yl)prop-2-ene-1,2-diamine is C=CC(C(=C)NCC(=C)N(C)C1=CCC(C)(CC)C=C1)C(C)C.
What is the InChIKey of 2-N-(4-ethyl-4-methylcyclohexa-1,5-dien-1-yl)-2-N-methyl-1-N-(3-propan-2-ylpenta-1,4-dien-2-yl)prop-2-ene-1,2-diamine?
The InChIKey is OKVGTSIGTSNNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2/c1-9-20(16(3)4)18(6)22-15-17(5)23(8)19-11-13-21(7,10-2)14-12-19/h9,11-13,16,20,22H,1,5-6,10,14-15H2,2-4,7-8H3.
What are the key properties of 2-N-(4-ethyl-4-methylcyclohexa-1,5-dien-1-yl)-2-N-methyl-1-N-(3-propan-2-ylpenta-1,4-dien-2-yl)prop-2-ene-1,2-diamine?
2-N-(4-ethyl-4-methylcyclohexa-1,5-dien-1-yl)-2-N-methyl-1-N-(3-propan-2-ylpenta-1,4-dien-2-yl)prop-2-ene-1,2-diamine has a molecular weight of 314.52 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-ethyl-4-methylcyclohexa-1,5-dien-1-yl)-2-N-methyl-1-N-(3-propan-2-ylpenta-1,4-dien-2-yl)prop-2-ene-1,2-diamine is sourced from PubChem (CID 166732647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).