N-methyl-3-[(E)-octadec-9-enoxy]aniline;hydrochloride

C25H44ClNO — CID 174998877

IUPACN-methyl-3-[(E)-octadec-9-enoxy]aniline;hydrochloride
SMILESCCCCCCCC/C=C/CCCCCCCCOc1cccc(NC)c1.Cl
InChIInChI=1S/C25H43NO.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27-25-21-19-20-24(23-25)26-2;/h10-11,19-21,23,26H,3-9,12-18,22H2,1-2H3;1H/b11-10+;
InChIKeyJPYMUJFFYRGSOD-ASTDGNLGSA-N
MW410.09 g/mol
LogP8.57
Rot. Bonds18

About N-methyl-3-[(E)-octadec-9-enoxy]aniline;hydrochloride

N-methyl-3-[(E)-octadec-9-enoxy]aniline;hydrochloride (PubChem CID 174998877) has the molecular formula C25H44ClNO and a molecular weight of 410.09 g/mol. Its IUPAC name is N-methyl-3-[(E)-octadec-9-enoxy]aniline;hydrochloride.

Molecular Properties

Compound NameN-methyl-3-[(E)-octadec-9-enoxy]aniline;hydrochloride
PubChem CID174998877
Molecular FormulaC25H44ClNO
Molecular Weight410.09 g/mol
Exact Mass409.31
IUPAC NameN-methyl-3-[(E)-octadec-9-enoxy]aniline;hydrochloride
SMILESCCCCCCCC/C=C/CCCCCCCCOc1cccc(NC)c1.Cl
InChIInChI=1S/C25H43NO.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27-25-21-19-20-24(23-25)26-2;/h10-11,19-21,23,26H,3-9,12-18,22H2,1-2H3;1H/b11-10+;
InChIKeyJPYMUJFFYRGSOD-ASTDGNLGSA-N
XLogP8.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.09
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[(E)-octadec-9-enoxy]aniline;hydrochloride?
The IUPAC name of N-methyl-3-[(E)-octadec-9-enoxy]aniline;hydrochloride (CID 174998877) is N-methyl-3-[(E)-octadec-9-enoxy]aniline;hydrochloride.
What is the SMILES notation for N-methyl-3-[(E)-octadec-9-enoxy]aniline;hydrochloride?
The canonical SMILES for N-methyl-3-[(E)-octadec-9-enoxy]aniline;hydrochloride is CCCCCCCC/C=C/CCCCCCCCOc1cccc(NC)c1.Cl.
What is the InChIKey of N-methyl-3-[(E)-octadec-9-enoxy]aniline;hydrochloride?
The InChIKey is JPYMUJFFYRGSOD-ASTDGNLGSA-N. The full InChI is InChI=1S/C25H43NO.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27-25-21-19-20-24(23-25)26-2;/h10-11,19-21,23,26H,3-9,12-18,22H2,1-2H3;1H/b11-10+;.
What are the key properties of N-methyl-3-[(E)-octadec-9-enoxy]aniline;hydrochloride?
N-methyl-3-[(E)-octadec-9-enoxy]aniline;hydrochloride has a molecular weight of 410.09 g/mol, XLogP of 8.57, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[(E)-octadec-9-enoxy]aniline;hydrochloride is sourced from PubChem (CID 174998877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).