2-[(5-amino-2-methoxyphenyl)methyl]-2-(aminomethyl)pentanoic acid

C14H22N2O3 — CID 106488025

IUPAC2-[(5-amino-2-methoxyphenyl)methyl]-2-(aminomethyl)pentanoic acid
SMILESCCCC(CN)(Cc1cc(N)ccc1OC)C(=O)O
InChIInChI=1S/C14H22N2O3/c1-3-6-14(9-15,13(17)18)8-10-7-11(16)4-5-12(10)19-2/h4-5,7H,3,6,8-9,15-16H2,1-2H3,(H,17,18)
InChIKeyHRRJRJDMOCYKKE-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.65
Rot. Bonds7

About 2-[(5-amino-2-methoxyphenyl)methyl]-2-(aminomethyl)pentanoic acid

2-[(5-amino-2-methoxyphenyl)methyl]-2-(aminomethyl)pentanoic acid (PubChem CID 106488025) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[(5-amino-2-methoxyphenyl)methyl]-2-(aminomethyl)pentanoic acid.

Molecular Properties

Compound Name2-[(5-amino-2-methoxyphenyl)methyl]-2-(aminomethyl)pentanoic acid
PubChem CID106488025
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name2-[(5-amino-2-methoxyphenyl)methyl]-2-(aminomethyl)pentanoic acid
SMILESCCCC(CN)(Cc1cc(N)ccc1OC)C(=O)O
InChIInChI=1S/C14H22N2O3/c1-3-6-14(9-15,13(17)18)8-10-7-11(16)4-5-12(10)19-2/h4-5,7H,3,6,8-9,15-16H2,1-2H3,(H,17,18)
InChIKeyHRRJRJDMOCYKKE-UHFFFAOYSA-N
XLogP1.65
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2-amino-2-methylpropyl)-4-methoxyaniline
CID 84665627
2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 106490199
N-[(5-amino-2-methoxyphenyl)methyl]-3-propoxypropanamide
CID 62688423
2-(aminomethyl)-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride
CID 154832939
tert-butyl 2-[(5-amino-2-methoxyphenyl)methylsulfanyl]acetate
CID 116686926
2-[(5-chloro-2-methoxyphenyl)methyl]-3-ethoxy-2-fluoro-3-oxopropanoic acid
CID 69019894
ethyl 2-(aminomethyl)-2-[(2-methoxyphenyl)methyl]butanoate
CID 106487540
methyl 2-(aminomethyl)-3-(2-methoxy-5-methylphenyl)-2-methylpropanoate
CID 106487848
2-[(5-amino-2-methoxyphenyl)methyl-methylamino]acetamide
CID 43373789
1-(5-chloro-2-methoxyphenyl)-2-methylpentan-2-ol
CID 80557519
3-(tert-butylsulfonylmethyl)-4-methoxyaniline
CID 43444347
4-methoxy-3-(2,2,2-trifluoroethoxymethyl)aniline
CID 43134642

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-2-methoxyphenyl)methyl]-2-(aminomethyl)pentanoic acid?
The IUPAC name of 2-[(5-amino-2-methoxyphenyl)methyl]-2-(aminomethyl)pentanoic acid (CID 106488025) is 2-[(5-amino-2-methoxyphenyl)methyl]-2-(aminomethyl)pentanoic acid.
What is the SMILES notation for 2-[(5-amino-2-methoxyphenyl)methyl]-2-(aminomethyl)pentanoic acid?
The canonical SMILES for 2-[(5-amino-2-methoxyphenyl)methyl]-2-(aminomethyl)pentanoic acid is CCCC(CN)(Cc1cc(N)ccc1OC)C(=O)O.
What is the InChIKey of 2-[(5-amino-2-methoxyphenyl)methyl]-2-(aminomethyl)pentanoic acid?
The InChIKey is HRRJRJDMOCYKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-3-6-14(9-15,13(17)18)8-10-7-11(16)4-5-12(10)19-2/h4-5,7H,3,6,8-9,15-16H2,1-2H3,(H,17,18).
What are the key properties of 2-[(5-amino-2-methoxyphenyl)methyl]-2-(aminomethyl)pentanoic acid?
2-[(5-amino-2-methoxyphenyl)methyl]-2-(aminomethyl)pentanoic acid has a molecular weight of 266.34 g/mol, XLogP of 1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-2-methoxyphenyl)methyl]-2-(aminomethyl)pentanoic acid is sourced from PubChem (CID 106488025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).