N-(3-ethenyl-5-methylhexyl)-3,4-dimethylheptan-2-amine

C18H37N — CID 91311106

IUPACN-(3-ethenyl-5-methylhexyl)-3,4-dimethylheptan-2-amine
SMILESC=CC(CCNC(C)C(C)C(C)CCC)CC(C)C
InChIInChI=1S/C18H37N/c1-8-10-15(5)16(6)17(7)19-12-11-18(9-2)13-14(3)4/h9,14-19H,2,8,10-13H2,1,3-7H3
InChIKeyUJWSWUWNJXLEAW-UHFFFAOYSA-N
MW267.50 g/mol
LogP5.28
Rot. Bonds11

About N-(3-ethenyl-5-methylhexyl)-3,4-dimethylheptan-2-amine

N-(3-ethenyl-5-methylhexyl)-3,4-dimethylheptan-2-amine (PubChem CID 91311106) has the molecular formula C18H37N and a molecular weight of 267.50 g/mol. Its IUPAC name is N-(3-ethenyl-5-methylhexyl)-3,4-dimethylheptan-2-amine.

Molecular Properties

Compound NameN-(3-ethenyl-5-methylhexyl)-3,4-dimethylheptan-2-amine
PubChem CID91311106
Molecular FormulaC18H37N
Molecular Weight267.50 g/mol
Exact Mass267.29
IUPAC NameN-(3-ethenyl-5-methylhexyl)-3,4-dimethylheptan-2-amine
SMILESC=CC(CCNC(C)C(C)C(C)CCC)CC(C)C
InChIInChI=1S/C18H37N/c1-8-10-15(5)16(6)17(7)19-12-11-18(9-2)13-14(3)4/h9,14-19H,2,8,10-13H2,1,3-7H3
InChIKeyUJWSWUWNJXLEAW-UHFFFAOYSA-N
XLogP5.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.50
LogP ≤ 55.28
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 N-(3-ethenyl-5-methylhexyl)-3,4-dimethylheptan-2-amine?
The IUPAC name of N-(3-ethenyl-5-methylhexyl)-3,4-dimethylheptan-2-amine (CID 91311106) is N-(3-ethenyl-5-methylhexyl)-3,4-dimethylheptan-2-amine.
What is the SMILES notation for N-(3-ethenyl-5-methylhexyl)-3,4-dimethylheptan-2-amine?
The canonical SMILES for N-(3-ethenyl-5-methylhexyl)-3,4-dimethylheptan-2-amine is C=CC(CCNC(C)C(C)C(C)CCC)CC(C)C.
What is the InChIKey of N-(3-ethenyl-5-methylhexyl)-3,4-dimethylheptan-2-amine?
The InChIKey is UJWSWUWNJXLEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N/c1-8-10-15(5)16(6)17(7)19-12-11-18(9-2)13-14(3)4/h9,14-19H,2,8,10-13H2,1,3-7H3.
What are the key properties of N-(3-ethenyl-5-methylhexyl)-3,4-dimethylheptan-2-amine?
N-(3-ethenyl-5-methylhexyl)-3,4-dimethylheptan-2-amine has a molecular weight of 267.50 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethenyl-5-methylhexyl)-3,4-dimethylheptan-2-amine is sourced from PubChem (CID 91311106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).