3-[3-(aminomethyl)phenyl]-N-methylpentan-1-amine;(E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enal

C23H32N2O3 — CID 144853235

IUPAC3-[3-(aminomethyl)phenyl]-N-methylpentan-1-amine;(E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enal
SMILESCCC(CCNC)c1cccc(CN)c1.O=C/C=C/c1ccc(O)c(CO)c1
InChIInChI=1S/C13H22N2.C10H10O3/c1-3-12(7-8-15-2)13-6-4-5-11(9-13)10-14;11-5-1-2-8-3-4-10(13)9(6-8)7-12/h4-6,9,12,15H,3,7-8,10,14H2,1-2H3;1-6,12-13H,7H2/b;2-1+
InChIKeyMNSALXIVNVPCIX-WLHGVMLRSA-N
MW384.52 g/mol
LogP3.35
Rot. Bonds9

About 3-[3-(aminomethyl)phenyl]-N-methylpentan-1-amine;(E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enal

3-[3-(aminomethyl)phenyl]-N-methylpentan-1-amine;(E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enal (PubChem CID 144853235) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is 3-[3-(aminomethyl)phenyl]-N-methylpentan-1-amine;(E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enal.

Molecular Properties

Compound Name3-[3-(aminomethyl)phenyl]-N-methylpentan-1-amine;(E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enal
PubChem CID144853235
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name3-[3-(aminomethyl)phenyl]-N-methylpentan-1-amine;(E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enal
SMILESCCC(CCNC)c1cccc(CN)c1.O=C/C=C/c1ccc(O)c(CO)c1
InChIInChI=1S/C13H22N2.C10H10O3/c1-3-12(7-8-15-2)13-6-4-5-11(9-13)10-14;11-5-1-2-8-3-4-10(13)9(6-8)7-12/h4-6,9,12,15H,3,7-8,10,14H2,1-2H3;1-6,12-13H,7H2/b;2-1+
InChIKeyMNSALXIVNVPCIX-WLHGVMLRSA-N
XLogP3.35
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[3-(aminomethyl)phenyl]-N-methylpentan-1-amine;(E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enal?
The IUPAC name of 3-[3-(aminomethyl)phenyl]-N-methylpentan-1-amine;(E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enal (CID 144853235) is 3-[3-(aminomethyl)phenyl]-N-methylpentan-1-amine;(E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enal.
What is the SMILES notation for 3-[3-(aminomethyl)phenyl]-N-methylpentan-1-amine;(E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enal?
The canonical SMILES for 3-[3-(aminomethyl)phenyl]-N-methylpentan-1-amine;(E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enal is CCC(CCNC)c1cccc(CN)c1.O=C/C=C/c1ccc(O)c(CO)c1.
What is the InChIKey of 3-[3-(aminomethyl)phenyl]-N-methylpentan-1-amine;(E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enal?
The InChIKey is MNSALXIVNVPCIX-WLHGVMLRSA-N. The full InChI is InChI=1S/C13H22N2.C10H10O3/c1-3-12(7-8-15-2)13-6-4-5-11(9-13)10-14;11-5-1-2-8-3-4-10(13)9(6-8)7-12/h4-6,9,12,15H,3,7-8,10,14H2,1-2H3;1-6,12-13H,7H2/b;2-1+.
What are the key properties of 3-[3-(aminomethyl)phenyl]-N-methylpentan-1-amine;(E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enal?
3-[3-(aminomethyl)phenyl]-N-methylpentan-1-amine;(E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enal has a molecular weight of 384.52 g/mol, XLogP of 3.35, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)phenyl]-N-methylpentan-1-amine;(E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enal is sourced from PubChem (CID 144853235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).