2-(aminomethyl)-2-[(Z)-heptadec-8-enyl]propane-1,3-diamine

C21H45N3 — CID 87409752

IUPAC2-(aminomethyl)-2-[(Z)-heptadec-8-enyl]propane-1,3-diamine
SMILESCCCCCCCC/C=C\CCCCCCCC(CN)(CN)CN
InChIInChI=1S/C21H45N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(18-22,19-23)20-24/h9-10H,2-8,11-20,22-24H2,1H3/b10-9-
InChIKeySMXCNDUAXKMRFJ-KTKRTIGZSA-N
MW339.61 g/mol
LogP4.89
Rot. Bonds18

About 2-(aminomethyl)-2-[(Z)-heptadec-8-enyl]propane-1,3-diamine

2-(aminomethyl)-2-[(Z)-heptadec-8-enyl]propane-1,3-diamine (PubChem CID 87409752) has the molecular formula C21H45N3 and a molecular weight of 339.61 g/mol. Its IUPAC name is 2-(aminomethyl)-2-[(Z)-heptadec-8-enyl]propane-1,3-diamine.

Molecular Properties

Compound Name2-(aminomethyl)-2-[(Z)-heptadec-8-enyl]propane-1,3-diamine
PubChem CID87409752
Molecular FormulaC21H45N3
Molecular Weight339.61 g/mol
Exact Mass339.36
IUPAC Name2-(aminomethyl)-2-[(Z)-heptadec-8-enyl]propane-1,3-diamine
SMILESCCCCCCCC/C=C\CCCCCCCC(CN)(CN)CN
InChIInChI=1S/C21H45N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(18-22,19-23)20-24/h9-10H,2-8,11-20,22-24H2,1H3/b10-9-
InChIKeySMXCNDUAXKMRFJ-KTKRTIGZSA-N
XLogP4.89
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.61
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-(aminomethyl)-2-octylpropane-1,3-diamine
CID 13067190
(Z)-18,18-dibutyldocos-9-en-1-amine
CID 169038477
(Z)-9-octylhexacos-17-en-9-amine
CID 88623837
(Z)-17-hexadecyltetratriacont-25-en-17-amine
CID 87119990
nonacos-7-ene
CID 71381021
(Z)-triacont-9-ene
CID 57484178
hexacont-21-ene
CID 54293076
pentacos-9-ene
CID 25201650
(Z)-heptadec-8-ene
CID 5352243
(E)-hexadec-6-ene
CID 5352260
(Z)-docos-9-ene
CID 11690102
(E)-hexacos-10-ene
CID 22172169

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-[(Z)-heptadec-8-enyl]propane-1,3-diamine?
The IUPAC name of 2-(aminomethyl)-2-[(Z)-heptadec-8-enyl]propane-1,3-diamine (CID 87409752) is 2-(aminomethyl)-2-[(Z)-heptadec-8-enyl]propane-1,3-diamine.
What is the SMILES notation for 2-(aminomethyl)-2-[(Z)-heptadec-8-enyl]propane-1,3-diamine?
The canonical SMILES for 2-(aminomethyl)-2-[(Z)-heptadec-8-enyl]propane-1,3-diamine is CCCCCCCC/C=C\CCCCCCCC(CN)(CN)CN.
What is the InChIKey of 2-(aminomethyl)-2-[(Z)-heptadec-8-enyl]propane-1,3-diamine?
The InChIKey is SMXCNDUAXKMRFJ-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H45N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(18-22,19-23)20-24/h9-10H,2-8,11-20,22-24H2,1H3/b10-9-.
What are the key properties of 2-(aminomethyl)-2-[(Z)-heptadec-8-enyl]propane-1,3-diamine?
2-(aminomethyl)-2-[(Z)-heptadec-8-enyl]propane-1,3-diamine has a molecular weight of 339.61 g/mol, XLogP of 4.89, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-[(Z)-heptadec-8-enyl]propane-1,3-diamine is sourced from PubChem (CID 87409752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).