4-(aminomethyl)-4-(methylamino)-5-phenylpentanoic acid

C13H20N2O2 — CID 148587171

IUPAC4-(aminomethyl)-4-(methylamino)-5-phenylpentanoic acid
SMILESCNC(CN)(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C13H20N2O2/c1-15-13(10-14,8-7-12(16)17)9-11-5-3-2-4-6-11/h2-6,15H,7-10,14H2,1H3,(H,16,17)
InChIKeyMZXSUNHKKXVRQB-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.01
Rot. Bonds7

About 4-(aminomethyl)-4-(methylamino)-5-phenylpentanoic acid

4-(aminomethyl)-4-(methylamino)-5-phenylpentanoic acid (PubChem CID 148587171) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-(aminomethyl)-4-(methylamino)-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-(aminomethyl)-4-(methylamino)-5-phenylpentanoic acid
PubChem CID148587171
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name4-(aminomethyl)-4-(methylamino)-5-phenylpentanoic acid
SMILESCNC(CN)(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C13H20N2O2/c1-15-13(10-14,8-7-12(16)17)9-11-5-3-2-4-6-11/h2-6,15H,7-10,14H2,1H3,(H,16,17)
InChIKeyMZXSUNHKKXVRQB-UHFFFAOYSA-N
XLogP1.01
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-4-(methylamino)-5-phenylpentanoic acid?
The IUPAC name of 4-(aminomethyl)-4-(methylamino)-5-phenylpentanoic acid (CID 148587171) is 4-(aminomethyl)-4-(methylamino)-5-phenylpentanoic acid.
What is the SMILES notation for 4-(aminomethyl)-4-(methylamino)-5-phenylpentanoic acid?
The canonical SMILES for 4-(aminomethyl)-4-(methylamino)-5-phenylpentanoic acid is CNC(CN)(CCC(=O)O)Cc1ccccc1.
What is the InChIKey of 4-(aminomethyl)-4-(methylamino)-5-phenylpentanoic acid?
The InChIKey is MZXSUNHKKXVRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-15-13(10-14,8-7-12(16)17)9-11-5-3-2-4-6-11/h2-6,15H,7-10,14H2,1H3,(H,16,17).
What are the key properties of 4-(aminomethyl)-4-(methylamino)-5-phenylpentanoic acid?
4-(aminomethyl)-4-(methylamino)-5-phenylpentanoic acid has a molecular weight of 236.31 g/mol, XLogP of 1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-4-(methylamino)-5-phenylpentanoic acid is sourced from PubChem (CID 148587171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).