[3-(aminomethyl)phenyl]methanamine;methyl 2-methylprop-2-enoate

C13H20N2O2 — CID 170852435

IUPAC[3-(aminomethyl)phenyl]methanamine;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.NCc1cccc(CN)c1
InChIInChI=1S/C8H12N2.C5H8O2/c9-5-7-2-1-3-8(4-7)6-10;1-4(2)5(6)7-3/h1-4H,5-6,9-10H2;1H2,2-3H3
InChIKeyAOVUHOUCVNRWTI-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.34
Rot. Bonds3

About [3-(aminomethyl)phenyl]methanamine;methyl 2-methylprop-2-enoate

[3-(aminomethyl)phenyl]methanamine;methyl 2-methylprop-2-enoate (PubChem CID 170852435) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is [3-(aminomethyl)phenyl]methanamine;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(aminomethyl)phenyl]methanamine;methyl 2-methylprop-2-enoate
PubChem CID170852435
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name[3-(aminomethyl)phenyl]methanamine;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.NCc1cccc(CN)c1
InChIInChI=1S/C8H12N2.C5H8O2/c9-5-7-2-1-3-8(4-7)6-10;1-4(2)5(6)7-3/h1-4H,5-6,9-10H2;1H2,2-3H3
InChIKeyAOVUHOUCVNRWTI-UHFFFAOYSA-N
XLogP1.34
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-methylprop-2-enoate?
The IUPAC name of [3-(aminomethyl)phenyl]methanamine;methyl 2-methylprop-2-enoate (CID 170852435) is [3-(aminomethyl)phenyl]methanamine;methyl 2-methylprop-2-enoate.
What is the SMILES notation for [3-(aminomethyl)phenyl]methanamine;methyl 2-methylprop-2-enoate?
The canonical SMILES for [3-(aminomethyl)phenyl]methanamine;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.NCc1cccc(CN)c1.
What is the InChIKey of [3-(aminomethyl)phenyl]methanamine;methyl 2-methylprop-2-enoate?
The InChIKey is AOVUHOUCVNRWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2.C5H8O2/c9-5-7-2-1-3-8(4-7)6-10;1-4(2)5(6)7-3/h1-4H,5-6,9-10H2;1H2,2-3H3.
What are the key properties of [3-(aminomethyl)phenyl]methanamine;methyl 2-methylprop-2-enoate?
[3-(aminomethyl)phenyl]methanamine;methyl 2-methylprop-2-enoate has a molecular weight of 236.31 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)phenyl]methanamine;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 170852435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).