N-methyl-3-[[(Z)-octadec-9-enoxy]methyl]tridecan-1-amine

C33H67NO — CID 170097284

IUPACN-methyl-3-[[(Z)-octadec-9-enoxy]methyl]tridecan-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(CCCCCCCCCC)CCNC
InChIInChI=1S/C33H67NO/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-23-25-27-31-35-32-33(29-30-34-3)28-26-24-22-13-11-9-7-5-2/h16-17,33-34H,4-15,18-32H2,1-3H3/b17-16-
InChIKeyONBWLLKEQAYNAO-MSUUIHNZSA-N
MW493.91 g/mol
LogP10.80
Rot. Bonds30

About N-methyl-3-[[(Z)-octadec-9-enoxy]methyl]tridecan-1-amine

N-methyl-3-[[(Z)-octadec-9-enoxy]methyl]tridecan-1-amine (PubChem CID 170097284) has the molecular formula C33H67NO and a molecular weight of 493.91 g/mol. Its IUPAC name is N-methyl-3-[[(Z)-octadec-9-enoxy]methyl]tridecan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[[(Z)-octadec-9-enoxy]methyl]tridecan-1-amine
PubChem CID170097284
Molecular FormulaC33H67NO
Molecular Weight493.91 g/mol
Exact Mass493.52
IUPAC NameN-methyl-3-[[(Z)-octadec-9-enoxy]methyl]tridecan-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(CCCCCCCCCC)CCNC
InChIInChI=1S/C33H67NO/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-23-25-27-31-35-32-33(29-30-34-3)28-26-24-22-13-11-9-7-5-2/h16-17,33-34H,4-15,18-32H2,1-3H3/b17-16-
InChIKeyONBWLLKEQAYNAO-MSUUIHNZSA-N
XLogP10.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.91
LogP ≤ 510.80
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

N,N-dimethyl-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine
CID 56948528
N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecan-1-amine
CID 56948529
N,N-dimethyl-2-(octadeca-9,12-dienoxymethyl)undecan-1-amine
CID 76471244
N,N-dimethyl-3-(octadeca-9,12-dienoxymethyl)dodecan-1-amine
CID 76471245
(Z)-3-[[[(Z)-2-(2-hydroxyethyl)octadec-9-enyl]amino]methyl]nonadec-10-en-1-ol
CID 87113579
N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine
CID 87173676
N-methyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecan-1-amine
CID 87174254
2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine
CID 87174255
(9Z,28Z)-19-[2-(2-aminoethoxy)ethyl]-N,N-dimethylheptatriaconta-9,28-dien-19-amine
CID 87967899
N,N-dimethyl-N'-[2-[(Z)-octadec-9-enoxy]ethyl]-2-[(Z)-octadec-9-enyl]propane-1,3-diamine
CID 87968542
(Z)-2-(octadecoxymethyl)icos-11-en-1-amine
CID 88161819
N-methyl-3-[(10Z,13Z)-16-methyloctadeca-10,13-dienoxy]propan-1-amine
CID 88890815

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[(Z)-octadec-9-enoxy]methyl]tridecan-1-amine?
The IUPAC name of N-methyl-3-[[(Z)-octadec-9-enoxy]methyl]tridecan-1-amine (CID 170097284) is N-methyl-3-[[(Z)-octadec-9-enoxy]methyl]tridecan-1-amine.
What is the SMILES notation for N-methyl-3-[[(Z)-octadec-9-enoxy]methyl]tridecan-1-amine?
The canonical SMILES for N-methyl-3-[[(Z)-octadec-9-enoxy]methyl]tridecan-1-amine is CCCCCCCC/C=C\CCCCCCCCOCC(CCCCCCCCCC)CCNC.
What is the InChIKey of N-methyl-3-[[(Z)-octadec-9-enoxy]methyl]tridecan-1-amine?
The InChIKey is ONBWLLKEQAYNAO-MSUUIHNZSA-N. The full InChI is InChI=1S/C33H67NO/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-23-25-27-31-35-32-33(29-30-34-3)28-26-24-22-13-11-9-7-5-2/h16-17,33-34H,4-15,18-32H2,1-3H3/b17-16-.
What are the key properties of N-methyl-3-[[(Z)-octadec-9-enoxy]methyl]tridecan-1-amine?
N-methyl-3-[[(Z)-octadec-9-enoxy]methyl]tridecan-1-amine has a molecular weight of 493.91 g/mol, XLogP of 10.80, 30 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[(Z)-octadec-9-enoxy]methyl]tridecan-1-amine is sourced from PubChem (CID 170097284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).