[3-(aminomethyl)phenyl]methanamine;methyl prop-2-enoate;(Z)-octadec-9-en-1-amine

C30H55N3O2 — CID 71301006

IUPAC[3-(aminomethyl)phenyl]methanamine;methyl prop-2-enoate;(Z)-octadec-9-en-1-amine
SMILESC=CC(=O)OC.CCCCCCCC/C=C\CCCCCCCCN.NCc1cccc(CN)c1
InChIInChI=1S/C18H37N.C8H12N2.C4H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;9-5-7-2-1-3-8(4-7)6-10;1-3-4(5)6-2/h9-10H,2-8,11-19H2,1H3;1-4H,5-6,9-10H2;3H,1H2,2H3/b10-9-;;
InChIKeyIQMQNUIXHWYSNZ-XXAVUKJNSA-N
MW489.79 g/mol
LogP6.93
Rot. Bonds18

About [3-(aminomethyl)phenyl]methanamine;methyl prop-2-enoate;(Z)-octadec-9-en-1-amine

[3-(aminomethyl)phenyl]methanamine;methyl prop-2-enoate;(Z)-octadec-9-en-1-amine (PubChem CID 71301006) has the molecular formula C30H55N3O2 and a molecular weight of 489.79 g/mol. Its IUPAC name is [3-(aminomethyl)phenyl]methanamine;methyl prop-2-enoate;(Z)-octadec-9-en-1-amine.

Molecular Properties

Compound Name[3-(aminomethyl)phenyl]methanamine;methyl prop-2-enoate;(Z)-octadec-9-en-1-amine
PubChem CID71301006
Molecular FormulaC30H55N3O2
Molecular Weight489.79 g/mol
Exact Mass489.43
IUPAC Name[3-(aminomethyl)phenyl]methanamine;methyl prop-2-enoate;(Z)-octadec-9-en-1-amine
SMILESC=CC(=O)OC.CCCCCCCC/C=C\CCCCCCCCN.NCc1cccc(CN)c1
InChIInChI=1S/C18H37N.C8H12N2.C4H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;9-5-7-2-1-3-8(4-7)6-10;1-3-4(5)6-2/h9-10H,2-8,11-19H2,1H3;1-4H,5-6,9-10H2;3H,1H2,2H3/b10-9-;;
InChIKeyIQMQNUIXHWYSNZ-XXAVUKJNSA-N
XLogP6.93
TPSA104.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.79
LogP ≤ 56.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)phenyl]methanamine;methyl prop-2-enoate;(Z)-octadec-9-en-1-amine?
The IUPAC name of [3-(aminomethyl)phenyl]methanamine;methyl prop-2-enoate;(Z)-octadec-9-en-1-amine (CID 71301006) is [3-(aminomethyl)phenyl]methanamine;methyl prop-2-enoate;(Z)-octadec-9-en-1-amine.
What is the SMILES notation for [3-(aminomethyl)phenyl]methanamine;methyl prop-2-enoate;(Z)-octadec-9-en-1-amine?
The canonical SMILES for [3-(aminomethyl)phenyl]methanamine;methyl prop-2-enoate;(Z)-octadec-9-en-1-amine is C=CC(=O)OC.CCCCCCCC/C=C\CCCCCCCCN.NCc1cccc(CN)c1.
What is the InChIKey of [3-(aminomethyl)phenyl]methanamine;methyl prop-2-enoate;(Z)-octadec-9-en-1-amine?
The InChIKey is IQMQNUIXHWYSNZ-XXAVUKJNSA-N. The full InChI is InChI=1S/C18H37N.C8H12N2.C4H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;9-5-7-2-1-3-8(4-7)6-10;1-3-4(5)6-2/h9-10H,2-8,11-19H2,1H3;1-4H,5-6,9-10H2;3H,1H2,2H3/b10-9-;;.
What are the key properties of [3-(aminomethyl)phenyl]methanamine;methyl prop-2-enoate;(Z)-octadec-9-en-1-amine?
[3-(aminomethyl)phenyl]methanamine;methyl prop-2-enoate;(Z)-octadec-9-en-1-amine has a molecular weight of 489.79 g/mol, XLogP of 6.93, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)phenyl]methanamine;methyl prop-2-enoate;(Z)-octadec-9-en-1-amine is sourced from PubChem (CID 71301006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).