3-[[(3-bromophenyl)methyl-methylcarbamoyl]-ethylamino]propanoic acid

C14H19BrN2O3 — CID 61416607

IUPAC3-[[(3-bromophenyl)methyl-methylcarbamoyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)N(C)Cc1cccc(Br)c1
InChIInChI=1S/C14H19BrN2O3/c1-3-17(8-7-13(18)19)14(20)16(2)10-11-5-4-6-12(15)9-11/h4-6,9H,3,7-8,10H2,1-2H3,(H,18,19)
InChIKeyHWMXNMXWWPMWLO-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.80
Rot. Bonds6

About 3-[[(3-bromophenyl)methyl-methylcarbamoyl]-ethylamino]propanoic acid

3-[[(3-bromophenyl)methyl-methylcarbamoyl]-ethylamino]propanoic acid (PubChem CID 61416607) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 3-[[(3-bromophenyl)methyl-methylcarbamoyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(3-bromophenyl)methyl-methylcarbamoyl]-ethylamino]propanoic acid
PubChem CID61416607
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name3-[[(3-bromophenyl)methyl-methylcarbamoyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)N(C)Cc1cccc(Br)c1
InChIInChI=1S/C14H19BrN2O3/c1-3-17(8-7-13(18)19)14(20)16(2)10-11-5-4-6-12(15)9-11/h4-6,9H,3,7-8,10H2,1-2H3,(H,18,19)
InChIKeyHWMXNMXWWPMWLO-UHFFFAOYSA-N
XLogP2.80
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[ethyl-[(3-methoxyphenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 61417820
2-[(3-bromophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 60694428
2-[[(3-bromophenyl)methyl-methylcarbamoyl]-tert-butylamino]acetic acid
CID 79263968
1-[(3-chlorophenyl)methyl]-3,3-diethyl-1-methylurea
CID 115618548
3-[(3-bromobenzoyl)-methylamino]propanoic acid
CID 60989178
methyl 4-[(3-bromophenyl)methyl-methylamino]-4-oxobutanoate
CID 94721985
3-[(3-bromophenyl)methyl-methylsulfamoyl]propanoic acid
CID 61041127
3-[ethyl-[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid
CID 79487712
N-[(3-bromophenyl)methyl]-N-methyloctanamide
CID 63531668
3-[(3-bromophenyl)methyl-methylamino]butanoic acid
CID 61416059
5-[(3-bromophenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid
CID 55155222
5-[2-(3-bromophenyl)ethyl-methylamino]-5-oxopentanoic acid
CID 115163898

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-bromophenyl)methyl-methylcarbamoyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[(3-bromophenyl)methyl-methylcarbamoyl]-ethylamino]propanoic acid (CID 61416607) is 3-[[(3-bromophenyl)methyl-methylcarbamoyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[(3-bromophenyl)methyl-methylcarbamoyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[(3-bromophenyl)methyl-methylcarbamoyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)N(C)Cc1cccc(Br)c1.
What is the InChIKey of 3-[[(3-bromophenyl)methyl-methylcarbamoyl]-ethylamino]propanoic acid?
The InChIKey is HWMXNMXWWPMWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-3-17(8-7-13(18)19)14(20)16(2)10-11-5-4-6-12(15)9-11/h4-6,9H,3,7-8,10H2,1-2H3,(H,18,19).
What are the key properties of 3-[[(3-bromophenyl)methyl-methylcarbamoyl]-ethylamino]propanoic acid?
3-[[(3-bromophenyl)methyl-methylcarbamoyl]-ethylamino]propanoic acid has a molecular weight of 343.22 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-bromophenyl)methyl-methylcarbamoyl]-ethylamino]propanoic acid is sourced from PubChem (CID 61416607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).