2-[1-(3-bromophenyl)ethyl-(cyclopropylmethyl)amino]acetic acid

C14H18BrNO2 — CID 65054651

IUPAC2-[1-(3-bromophenyl)ethyl-(cyclopropylmethyl)amino]acetic acid
SMILESCC(c1cccc(Br)c1)N(CC(=O)O)CC1CC1
InChIInChI=1S/C14H18BrNO2/c1-10(12-3-2-4-13(15)7-12)16(9-14(17)18)8-11-5-6-11/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,17,18)
InChIKeyRLGTWQDBPSETBS-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.31
Rot. Bonds6

About 2-[1-(3-bromophenyl)ethyl-(cyclopropylmethyl)amino]acetic acid

2-[1-(3-bromophenyl)ethyl-(cyclopropylmethyl)amino]acetic acid (PubChem CID 65054651) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-[1-(3-bromophenyl)ethyl-(cyclopropylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1-(3-bromophenyl)ethyl-(cyclopropylmethyl)amino]acetic acid
PubChem CID65054651
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name2-[1-(3-bromophenyl)ethyl-(cyclopropylmethyl)amino]acetic acid
SMILESCC(c1cccc(Br)c1)N(CC(=O)O)CC1CC1
InChIInChI=1S/C14H18BrNO2/c1-10(12-3-2-4-13(15)7-12)16(9-14(17)18)8-11-5-6-11/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,17,18)
InChIKeyRLGTWQDBPSETBS-UHFFFAOYSA-N
XLogP3.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(4-chlorophenyl)ethyl-(cyclopropylmethyl)amino]acetic acid
CID 65055047
2-[[3-[2-(3-bromophenyl)propylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122041883
1-(3-bromophenyl)-2-[cyclopropylmethyl(propan-2-yl)amino]ethanone
CID 54999992
2-[cyclopropylmethyl-[1-(4-propan-2-yloxyphenyl)ethyl]amino]acetic acid
CID 65055145
2-[1-(5-bromothiophen-2-yl)ethyl-(cyclopropylmethyl)amino]acetic acid
CID 65054657
2-[1-(4-bromophenyl)propan-2-yl-(cyclopropylmethyl)amino]acetic acid
CID 114081564
2-[1-(1-benzofuran-2-yl)ethyl-(cyclopropylmethyl)amino]acetic acid
CID 65055146
2-[cyclopropylmethyl-(2-methoxy-1-phenylethyl)amino]acetic acid
CID 103466165
3-[1-(3-bromophenyl)ethyl-propan-2-ylamino]propanoic acid
CID 65056761
2-[cyclopropylmethyl-[1-(3-methylthiophen-2-yl)ethyl]amino]acetic acid
CID 65054956
1-(3-bromophenyl)-1-N-(cyclopropylmethyl)-1-N-methylpropane-1,2-diamine
CID 55019916
2-[[(2S)-2-amino-2-phenylacetyl]-(cyclopropylmethyl)amino]acetic acid
CID 103869512

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromophenyl)ethyl-(cyclopropylmethyl)amino]acetic acid?
The IUPAC name of 2-[1-(3-bromophenyl)ethyl-(cyclopropylmethyl)amino]acetic acid (CID 65054651) is 2-[1-(3-bromophenyl)ethyl-(cyclopropylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[1-(3-bromophenyl)ethyl-(cyclopropylmethyl)amino]acetic acid?
The canonical SMILES for 2-[1-(3-bromophenyl)ethyl-(cyclopropylmethyl)amino]acetic acid is CC(c1cccc(Br)c1)N(CC(=O)O)CC1CC1.
What is the InChIKey of 2-[1-(3-bromophenyl)ethyl-(cyclopropylmethyl)amino]acetic acid?
The InChIKey is RLGTWQDBPSETBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-10(12-3-2-4-13(15)7-12)16(9-14(17)18)8-11-5-6-11/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,17,18).
What are the key properties of 2-[1-(3-bromophenyl)ethyl-(cyclopropylmethyl)amino]acetic acid?
2-[1-(3-bromophenyl)ethyl-(cyclopropylmethyl)amino]acetic acid has a molecular weight of 312.21 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromophenyl)ethyl-(cyclopropylmethyl)amino]acetic acid is sourced from PubChem (CID 65054651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).