3-[4-(aminomethyl)phenyl]-2-(propan-2-ylamino)propanoic acid

C13H20N2O2 — CID 22480525

IUPAC3-[4-(aminomethyl)phenyl]-2-(propan-2-ylamino)propanoic acid
SMILESCC(C)NC(Cc1ccc(CN)cc1)C(=O)O
InChIInChI=1S/C13H20N2O2/c1-9(2)15-12(13(16)17)7-10-3-5-11(8-14)6-4-10/h3-6,9,12,15H,7-8,14H2,1-2H3,(H,16,17)
InChIKeyZKKSJWWWVPYOEZ-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.14
Rot. Bonds6

About 3-[4-(aminomethyl)phenyl]-2-(propan-2-ylamino)propanoic acid

3-[4-(aminomethyl)phenyl]-2-(propan-2-ylamino)propanoic acid (PubChem CID 22480525) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name3-[4-(aminomethyl)phenyl]-2-(propan-2-ylamino)propanoic acid
PubChem CID22480525
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name3-[4-(aminomethyl)phenyl]-2-(propan-2-ylamino)propanoic acid
SMILESCC(C)NC(Cc1ccc(CN)cc1)C(=O)O
InChIInChI=1S/C13H20N2O2/c1-9(2)15-12(13(16)17)7-10-3-5-11(8-14)6-4-10/h3-6,9,12,15H,7-8,14H2,1-2H3,(H,16,17)
InChIKeyZKKSJWWWVPYOEZ-UHFFFAOYSA-N
XLogP1.14
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(aminomethyl)phenyl]-2-methylpropanoic acid;hydrochloride
CID 139945600
(2S)-3-(4-ethoxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 138647481
(2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 138712858
(2R)-2-amino-3-[4-(aminomethyl)phenyl]propanoic acid
CID 7018015
2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid
CID 155261941
4-phenyl-3-(propan-2-ylamino)butan-2-one
CID 70861982
(2S)-2-amino-3-naphthalen-1-ylpropanoic acid;(2R)-2-amino-3-naphthalen-1-ylpropanoic acid;(2S)-2-hydrazinyl-3-phenylpropanoic acid;(2S)-3-phenyl-2-(propan-2-ylamino)propanoic acid
CID 174923553
(2S)-3-(4-methylphenyl)-2-[[(2S)-4-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoic acid
CID 59926456
methyl 3-(4-bromophenyl)-2-(propan-2-ylamino)propanoate
CID 140629616
(2S)-3-[3-(aminomethyl)phenyl]-2-(methylamino)propanoic acid
CID 169024929
methyl 3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoate
CID 58866289
3-(4-hydroxyphenyl)-2-(4-methylpentan-2-ylamino)propanoic acid
CID 114284796

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)phenyl]-2-(propan-2-ylamino)propanoic acid?
The IUPAC name of 3-[4-(aminomethyl)phenyl]-2-(propan-2-ylamino)propanoic acid (CID 22480525) is 3-[4-(aminomethyl)phenyl]-2-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for 3-[4-(aminomethyl)phenyl]-2-(propan-2-ylamino)propanoic acid?
The canonical SMILES for 3-[4-(aminomethyl)phenyl]-2-(propan-2-ylamino)propanoic acid is CC(C)NC(Cc1ccc(CN)cc1)C(=O)O.
What is the InChIKey of 3-[4-(aminomethyl)phenyl]-2-(propan-2-ylamino)propanoic acid?
The InChIKey is ZKKSJWWWVPYOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-9(2)15-12(13(16)17)7-10-3-5-11(8-14)6-4-10/h3-6,9,12,15H,7-8,14H2,1-2H3,(H,16,17).
What are the key properties of 3-[4-(aminomethyl)phenyl]-2-(propan-2-ylamino)propanoic acid?
3-[4-(aminomethyl)phenyl]-2-(propan-2-ylamino)propanoic acid has a molecular weight of 236.31 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)phenyl]-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 22480525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).