methyl 3-[[4-(aminomethyl)benzoyl]amino]butanoate;hydrochloride

C13H19ClN2O3 — CID 119274296

IUPACmethyl 3-[[4-(aminomethyl)benzoyl]amino]butanoate;hydrochloride
SMILESCOC(=O)CC(C)NC(=O)c1ccc(CN)cc1.Cl
InChIInChI=1S/C13H18N2O3.ClH/c1-9(7-12(16)18-2)15-13(17)11-5-3-10(8-14)4-6-11;/h3-6,9H,7-8,14H2,1-2H3,(H,15,17);1H
InChIKeyPNVBCXWBHRGQFI-UHFFFAOYSA-N
MW286.76 g/mol
LogP1.25
Rot. Bonds5

About methyl 3-[[4-(aminomethyl)benzoyl]amino]butanoate;hydrochloride

methyl 3-[[4-(aminomethyl)benzoyl]amino]butanoate;hydrochloride (PubChem CID 119274296) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is methyl 3-[[4-(aminomethyl)benzoyl]amino]butanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[[4-(aminomethyl)benzoyl]amino]butanoate;hydrochloride
PubChem CID119274296
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Namemethyl 3-[[4-(aminomethyl)benzoyl]amino]butanoate;hydrochloride
SMILESCOC(=O)CC(C)NC(=O)c1ccc(CN)cc1.Cl
InChIInChI=1S/C13H18N2O3.ClH/c1-9(7-12(16)18-2)15-13(17)11-5-3-10(8-14)4-6-11;/h3-6,9H,7-8,14H2,1-2H3,(H,15,17);1H
InChIKeyPNVBCXWBHRGQFI-UHFFFAOYSA-N
XLogP1.25
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R)-3-[(4-bromobenzoyl)amino]butanoate
CID 25139378
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CID 10857046
methyl 3-[(3-aminobenzoyl)amino]butanoate;hydrochloride
CID 119695196
4-(aminomethyl)-N-heptan-2-ylbenzamide
CID 43575776
methyl 3-[[4-(aminomethyl)benzoyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 119274269
4-(aminomethyl)-N-[1-(4-methoxyphenyl)-2-methylpropyl]benzamide;hydrochloride
CID 119273373
4-(aminomethyl)-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 61464238
4-(aminomethyl)-N-[1-(4-ethylphenyl)ethyl]benzamide;hydrochloride
CID 119269307
propan-2-yl (2S)-2-[[4-(aminomethyl)benzoyl]amino]-4-methylpentanoate;hydrochloride
CID 119326016
4-[[4-(aminomethyl)benzoyl]amino]-3-methylbutanoic acid
CID 81073583
4-(aminomethyl)-N-[1-(3-methylphenoxy)propan-2-yl]benzamide
CID 119300010

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(aminomethyl)benzoyl]amino]butanoate;hydrochloride?
The IUPAC name of methyl 3-[[4-(aminomethyl)benzoyl]amino]butanoate;hydrochloride (CID 119274296) is methyl 3-[[4-(aminomethyl)benzoyl]amino]butanoate;hydrochloride.
What is the SMILES notation for methyl 3-[[4-(aminomethyl)benzoyl]amino]butanoate;hydrochloride?
The canonical SMILES for methyl 3-[[4-(aminomethyl)benzoyl]amino]butanoate;hydrochloride is COC(=O)CC(C)NC(=O)c1ccc(CN)cc1.Cl.
What is the InChIKey of methyl 3-[[4-(aminomethyl)benzoyl]amino]butanoate;hydrochloride?
The InChIKey is PNVBCXWBHRGQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3.ClH/c1-9(7-12(16)18-2)15-13(17)11-5-3-10(8-14)4-6-11;/h3-6,9H,7-8,14H2,1-2H3,(H,15,17);1H.
What are the key properties of methyl 3-[[4-(aminomethyl)benzoyl]amino]butanoate;hydrochloride?
methyl 3-[[4-(aminomethyl)benzoyl]amino]butanoate;hydrochloride has a molecular weight of 286.76 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(aminomethyl)benzoyl]amino]butanoate;hydrochloride is sourced from PubChem (CID 119274296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).