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

C19H31N — CID 123756860

IUPAC(6S)-2-methyl-6-(4-methylidenecyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine
SMILESC=C1C=CC([C@@H](C)CC(C=C(C)C)NCC(C)C)=CC1
InChIInChI=1S/C19H31N/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,5,8,12-13H2,1-4,6H3/t17-,19?/m0/s1
InChIKeyXSWGGMRTQNSORJ-KKFHFHRHSA-N
MW273.46 g/mol
LogP5.04
Rot. Bonds7

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

(6S)-2-methyl-6-(4-methylidenecyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine (PubChem CID 123756860) has the molecular formula C19H31N and a molecular weight of 273.46 g/mol. Its IUPAC name is (6S)-2-methyl-6-(4-methylidenecyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine.

Molecular Properties

Compound Name(6S)-2-methyl-6-(4-methylidenecyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine
PubChem CID123756860
Molecular FormulaC19H31N
Molecular Weight273.46 g/mol
Exact Mass273.25
IUPAC Name(6S)-2-methyl-6-(4-methylidenecyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine
SMILESC=C1C=CC([C@@H](C)CC(C=C(C)C)NCC(C)C)=CC1
InChIInChI=1S/C19H31N/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,5,8,12-13H2,1-4,6H3/t17-,19?/m0/s1
InChIKeyXSWGGMRTQNSORJ-KKFHFHRHSA-N
XLogP5.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.46
LogP ≤ 55.04
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-methylidenecyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine?
The IUPAC name of (6S)-2-methyl-6-(4-methylidenecyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine (CID 123756860) is (6S)-2-methyl-6-(4-methylidenecyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine.
What is the SMILES notation for (6S)-2-methyl-6-(4-methylidenecyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine?
The canonical SMILES for (6S)-2-methyl-6-(4-methylidenecyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine is C=C1C=CC([C@@H](C)CC(C=C(C)C)NCC(C)C)=CC1.
What is the InChIKey of (6S)-2-methyl-6-(4-methylidenecyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine?
The InChIKey is XSWGGMRTQNSORJ-KKFHFHRHSA-N. The full InChI is InChI=1S/C19H31N/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,5,8,12-13H2,1-4,6H3/t17-,19?/m0/s1.
What are the key properties of (6S)-2-methyl-6-(4-methylidenecyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine?
(6S)-2-methyl-6-(4-methylidenecyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine has a molecular weight of 273.46 g/mol, XLogP of 5.04, 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-methylidenecyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine is sourced from PubChem (CID 123756860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).