(E)-N-ethyl-2-methyloctadec-9-en-2-amine

C21H43N — CID 19893898

IUPAC(E)-N-ethyl-2-methyloctadec-9-en-2-amine
SMILESCCCCCCCC/C=C/CCCCCCC(C)(C)NCC
InChIInChI=1S/C21H43N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)22-6-2/h13-14,22H,5-12,15-20H2,1-4H3/b14-13+
InChIKeyRMYYRLOULRSOJD-BUHFOSPRSA-N
MW309.58 g/mol
LogP7.02
Rot. Bonds16

About (E)-N-ethyl-2-methyloctadec-9-en-2-amine

(E)-N-ethyl-2-methyloctadec-9-en-2-amine (PubChem CID 19893898) has the molecular formula C21H43N and a molecular weight of 309.58 g/mol. Its IUPAC name is (E)-N-ethyl-2-methyloctadec-9-en-2-amine.

Molecular Properties

Compound Name(E)-N-ethyl-2-methyloctadec-9-en-2-amine
PubChem CID19893898
Molecular FormulaC21H43N
Molecular Weight309.58 g/mol
Exact Mass309.34
IUPAC Name(E)-N-ethyl-2-methyloctadec-9-en-2-amine
SMILESCCCCCCCC/C=C/CCCCCCC(C)(C)NCC
InChIInChI=1S/C21H43N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)22-6-2/h13-14,22H,5-12,15-20H2,1-4H3/b14-13+
InChIKeyRMYYRLOULRSOJD-BUHFOSPRSA-N
XLogP7.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.58
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-ethyl-2-methyloctadec-9-en-2-amine?
The IUPAC name of (E)-N-ethyl-2-methyloctadec-9-en-2-amine (CID 19893898) is (E)-N-ethyl-2-methyloctadec-9-en-2-amine.
What is the SMILES notation for (E)-N-ethyl-2-methyloctadec-9-en-2-amine?
The canonical SMILES for (E)-N-ethyl-2-methyloctadec-9-en-2-amine is CCCCCCCC/C=C/CCCCCCC(C)(C)NCC.
What is the InChIKey of (E)-N-ethyl-2-methyloctadec-9-en-2-amine?
The InChIKey is RMYYRLOULRSOJD-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H43N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)22-6-2/h13-14,22H,5-12,15-20H2,1-4H3/b14-13+.
What are the key properties of (E)-N-ethyl-2-methyloctadec-9-en-2-amine?
(E)-N-ethyl-2-methyloctadec-9-en-2-amine has a molecular weight of 309.58 g/mol, XLogP of 7.02, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-2-methyloctadec-9-en-2-amine is sourced from PubChem (CID 19893898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).