(4aS,7S)-4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-quinoline

C13H21N — CID 45112377

IUPAC(4aS,7S)-4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-quinoline
SMILESC=C(C)[C@H]1CC[C@@]2(C)CCCN=C2C1
InChIInChI=1S/C13H21N/c1-10(2)11-5-7-13(3)6-4-8-14-12(13)9-11/h11H,1,4-9H2,2-3H3/t11-,13+/m0/s1
InChIKeyIUOUFRPMLZKTGM-WCQYABFASA-N
MW191.32 g/mol
LogP3.60
Rot. Bonds1

About (4aS,7S)-4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-quinoline

(4aS,7S)-4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-quinoline (PubChem CID 45112377) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is (4aS,7S)-4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-quinoline.

Molecular Properties

Compound Name(4aS,7S)-4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-quinoline
PubChem CID45112377
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name(4aS,7S)-4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-quinoline
SMILESC=C(C)[C@H]1CC[C@@]2(C)CCCN=C2C1
InChIInChI=1S/C13H21N/c1-10(2)11-5-7-13(3)6-4-8-14-12(13)9-11/h11H,1,4-9H2,2-3H3/t11-,13+/m0/s1
InChIKeyIUOUFRPMLZKTGM-WCQYABFASA-N
XLogP3.60
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.60
H-Bond Donors ≤ 50
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 (4aS,7S)-4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-quinoline?
The IUPAC name of (4aS,7S)-4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-quinoline (CID 45112377) is (4aS,7S)-4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-quinoline.
What is the SMILES notation for (4aS,7S)-4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-quinoline?
The canonical SMILES for (4aS,7S)-4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-quinoline is C=C(C)[C@H]1CC[C@@]2(C)CCCN=C2C1.
What is the InChIKey of (4aS,7S)-4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-quinoline?
The InChIKey is IUOUFRPMLZKTGM-WCQYABFASA-N. The full InChI is InChI=1S/C13H21N/c1-10(2)11-5-7-13(3)6-4-8-14-12(13)9-11/h11H,1,4-9H2,2-3H3/t11-,13+/m0/s1.
What are the key properties of (4aS,7S)-4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-quinoline?
(4aS,7S)-4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-quinoline has a molecular weight of 191.32 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S)-4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-quinoline is sourced from PubChem (CID 45112377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).