5-methyl-N-(3-methylbut-3-enyl)-3-propylnonan-2-amine

C18H36N+ — CID 91176080

IUPAC5-methyl-N-(3-methylbut-3-enyl)-3-propylnonan-2-amine
SMILESC=C(C)CCNC(C)C(CCC)CC(C)CC[CH+]C
InChIInChI=1S/C18H36N/c1-7-9-11-16(5)14-18(10-8-2)17(6)19-13-12-15(3)4/h7,16-19H,3,8-14H2,1-2,4-6H3/q+1
InChIKeyGSULAHNMSAOWDT-UHFFFAOYSA-N
MW266.49 g/mol
LogP5.38
Rot. Bonds12

About 5-methyl-N-(3-methylbut-3-enyl)-3-propylnonan-2-amine

5-methyl-N-(3-methylbut-3-enyl)-3-propylnonan-2-amine (PubChem CID 91176080) has the molecular formula C18H36N+ and a molecular weight of 266.49 g/mol. Its IUPAC name is 5-methyl-N-(3-methylbut-3-enyl)-3-propylnonan-2-amine.

Molecular Properties

Compound Name5-methyl-N-(3-methylbut-3-enyl)-3-propylnonan-2-amine
PubChem CID91176080
Molecular FormulaC18H36N+
Molecular Weight266.49 g/mol
Exact Mass266.28
IUPAC Name5-methyl-N-(3-methylbut-3-enyl)-3-propylnonan-2-amine
SMILESC=C(C)CCNC(C)C(CCC)CC(C)CC[CH+]C
InChIInChI=1S/C18H36N/c1-7-9-11-16(5)14-18(10-8-2)17(6)19-13-12-15(3)4/h7,16-19H,3,8-14H2,1-2,4-6H3/q+1
InChIKeyGSULAHNMSAOWDT-UHFFFAOYSA-N
XLogP5.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.49
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(3-methylbut-3-enyl)-3-propylnonan-2-amine?
The IUPAC name of 5-methyl-N-(3-methylbut-3-enyl)-3-propylnonan-2-amine (CID 91176080) is 5-methyl-N-(3-methylbut-3-enyl)-3-propylnonan-2-amine.
What is the SMILES notation for 5-methyl-N-(3-methylbut-3-enyl)-3-propylnonan-2-amine?
The canonical SMILES for 5-methyl-N-(3-methylbut-3-enyl)-3-propylnonan-2-amine is C=C(C)CCNC(C)C(CCC)CC(C)CC[CH+]C.
What is the InChIKey of 5-methyl-N-(3-methylbut-3-enyl)-3-propylnonan-2-amine?
The InChIKey is GSULAHNMSAOWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N/c1-7-9-11-16(5)14-18(10-8-2)17(6)19-13-12-15(3)4/h7,16-19H,3,8-14H2,1-2,4-6H3/q+1.
What are the key properties of 5-methyl-N-(3-methylbut-3-enyl)-3-propylnonan-2-amine?
5-methyl-N-(3-methylbut-3-enyl)-3-propylnonan-2-amine has a molecular weight of 266.49 g/mol, XLogP of 5.38, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(3-methylbut-3-enyl)-3-propylnonan-2-amine is sourced from PubChem (CID 91176080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).