3-[4-(aminomethyl)phenyl]-2-methylpropanoic acid;hydrochloride

C11H16ClNO2 — CID 139945600

IUPAC3-[4-(aminomethyl)phenyl]-2-methylpropanoic acid;hydrochloride
SMILESCC(Cc1ccc(CN)cc1)C(=O)O.Cl
InChIInChI=1S/C11H15NO2.ClH/c1-8(11(13)14)6-9-2-4-10(7-12)5-3-9;/h2-5,8H,6-7,12H2,1H3,(H,13,14);1H
InChIKeyLTOYFPXQPSSVBT-UHFFFAOYSA-N
MW229.71 g/mol
LogP1.83
Rot. Bonds4

About 3-[4-(aminomethyl)phenyl]-2-methylpropanoic acid;hydrochloride

3-[4-(aminomethyl)phenyl]-2-methylpropanoic acid;hydrochloride (PubChem CID 139945600) has the molecular formula C11H16ClNO2 and a molecular weight of 229.71 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-2-methylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-(aminomethyl)phenyl]-2-methylpropanoic acid;hydrochloride
PubChem CID139945600
Molecular FormulaC11H16ClNO2
Molecular Weight229.71 g/mol
Exact Mass229.09
IUPAC Name3-[4-(aminomethyl)phenyl]-2-methylpropanoic acid;hydrochloride
SMILESCC(Cc1ccc(CN)cc1)C(=O)O.Cl
InChIInChI=1S/C11H15NO2.ClH/c1-8(11(13)14)6-9-2-4-10(7-12)5-3-9;/h2-5,8H,6-7,12H2,1H3,(H,13,14);1H
InChIKeyLTOYFPXQPSSVBT-UHFFFAOYSA-N
XLogP1.83
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(aminomethyl)phenyl]-2-(propan-2-ylamino)propanoic acid
CID 22480525
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
3-[4-(1-fluoroethyl)phenyl]-2-methylpropanoic acid
CID 84677758
3-[4-[4-(1-aminoethyl)phenyl]phenyl]-2-methylpropanoic acid
CID 166996996
(2R)-2-amino-3-[4-(aminomethyl)phenyl]propanoic acid
CID 7018015
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
3-[4-(aminomethyl)phenyl]-2-fluoropropanoic acid
CID 138583979
2-methyl-3-[4-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 84705639
3-[4-(2-hydroxy-2-methylpropyl)phenyl]-2-methylpropanoic acid
CID 115112809

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)phenyl]-2-methylpropanoic acid;hydrochloride?
The IUPAC name of 3-[4-(aminomethyl)phenyl]-2-methylpropanoic acid;hydrochloride (CID 139945600) is 3-[4-(aminomethyl)phenyl]-2-methylpropanoic acid;hydrochloride.
What is the SMILES notation for 3-[4-(aminomethyl)phenyl]-2-methylpropanoic acid;hydrochloride?
The canonical SMILES for 3-[4-(aminomethyl)phenyl]-2-methylpropanoic acid;hydrochloride is CC(Cc1ccc(CN)cc1)C(=O)O.Cl.
What is the InChIKey of 3-[4-(aminomethyl)phenyl]-2-methylpropanoic acid;hydrochloride?
The InChIKey is LTOYFPXQPSSVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2.ClH/c1-8(11(13)14)6-9-2-4-10(7-12)5-3-9;/h2-5,8H,6-7,12H2,1H3,(H,13,14);1H.
What are the key properties of 3-[4-(aminomethyl)phenyl]-2-methylpropanoic acid;hydrochloride?
3-[4-(aminomethyl)phenyl]-2-methylpropanoic acid;hydrochloride has a molecular weight of 229.71 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)phenyl]-2-methylpropanoic acid;hydrochloride is sourced from PubChem (CID 139945600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).