(6S)-2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine

C19H33N — CID 50940473

IUPAC(6S)-2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine
SMILESCC(C)=CC(C[C@H](C)C1=CCC(C)C=C1)NCC(C)C
InChIInChI=1S/C19H33N/c1-14(2)11-19(20-13-15(3)4)12-17(6)18-9-7-16(5)8-10-18/h7,9-11,15-17,19-20H,8,12-13H2,1-6H3/t16?,17-,19?/m0/s1
InChIKeyJYODOEJCLYYBRE-HFCFLWKCSA-N
MW275.48 g/mol
LogP5.12
Rot. Bonds7

About (6S)-2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine

(6S)-2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine (PubChem CID 50940473) has the molecular formula C19H33N and a molecular weight of 275.48 g/mol. Its IUPAC name is (6S)-2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine.

Molecular Properties

Compound Name(6S)-2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine
PubChem CID50940473
Molecular FormulaC19H33N
Molecular Weight275.48 g/mol
Exact Mass275.26
IUPAC Name(6S)-2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine
SMILESCC(C)=CC(C[C@H](C)C1=CCC(C)C=C1)NCC(C)C
InChIInChI=1S/C19H33N/c1-14(2)11-19(20-13-15(3)4)12-17(6)18-9-7-16(5)8-10-18/h7,9-11,15-17,19-20H,8,12-13H2,1-6H3/t16?,17-,19?/m0/s1
InChIKeyJYODOEJCLYYBRE-HFCFLWKCSA-N
XLogP5.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.48
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (6S)-2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine?
The IUPAC name of (6S)-2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine (CID 50940473) is (6S)-2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine.
What is the SMILES notation for (6S)-2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine?
The canonical SMILES for (6S)-2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine is CC(C)=CC(C[C@H](C)C1=CCC(C)C=C1)NCC(C)C.
What is the InChIKey of (6S)-2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine?
The InChIKey is JYODOEJCLYYBRE-HFCFLWKCSA-N. The full InChI is InChI=1S/C19H33N/c1-14(2)11-19(20-13-15(3)4)12-17(6)18-9-7-16(5)8-10-18/h7,9-11,15-17,19-20H,8,12-13H2,1-6H3/t16?,17-,19?/m0/s1.
What are the key properties of (6S)-2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine?
(6S)-2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine has a molecular weight of 275.48 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine is sourced from PubChem (CID 50940473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).