2-[cyclopropylmethyl-[(3-propoxyphenyl)methyl]amino]acetic acid

C16H23NO3 — CID 65054742

IUPAC2-[cyclopropylmethyl-[(3-propoxyphenyl)methyl]amino]acetic acid
SMILESCCCOc1cccc(CN(CC(=O)O)CC2CC2)c1
InChIInChI=1S/C16H23NO3/c1-2-8-20-15-5-3-4-14(9-15)11-17(12-16(18)19)10-13-6-7-13/h3-5,9,13H,2,6-8,10-12H2,1H3,(H,18,19)
InChIKeyXMJBGNTWYMYVTP-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.77
Rot. Bonds9

About 2-[cyclopropylmethyl-[(3-propoxyphenyl)methyl]amino]acetic acid

2-[cyclopropylmethyl-[(3-propoxyphenyl)methyl]amino]acetic acid (PubChem CID 65054742) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[(3-propoxyphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[(3-propoxyphenyl)methyl]amino]acetic acid
PubChem CID65054742
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[cyclopropylmethyl-[(3-propoxyphenyl)methyl]amino]acetic acid
SMILESCCCOc1cccc(CN(CC(=O)O)CC2CC2)c1
InChIInChI=1S/C16H23NO3/c1-2-8-20-15-5-3-4-14(9-15)11-17(12-16(18)19)10-13-6-7-13/h3-5,9,13H,2,6-8,10-12H2,1H3,(H,18,19)
InChIKeyXMJBGNTWYMYVTP-UHFFFAOYSA-N
XLogP2.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-propoxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263713
2-[methyl-[(3-propoxyphenyl)methyl]amino]acetic acid
CID 65056223
2-[(3-ethoxyphenyl)methyl-(2-phenylethyl)amino]acetic acid
CID 39453886
N-methyl-1-piperidin-4-yl-N-[(3-propoxyphenyl)methyl]methanamine
CID 79707512
2-[benzyl(cyclobutylmethyl)amino]acetic acid
CID 119134931
2-[ethyl-[1-[(3-propoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122043103
2-[(3-propoxyphenyl)methyl-(pyrrolidin-2-ylmethyl)amino]ethanol
CID 106606438
2-oxo-3-(3-propoxyphenyl)propanoic acid
CID 62497459
3-(3-cyclohexylpropyl)benzoic acid;1-(3-cyclohexylpropyl)-3-propoxybenzene
CID 91254679
2-[[4-(cyclopropylmethoxy)phenyl]methyl-propylamino]acetic acid
CID 122040142
[4-[[bis[(3-methylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;propanoic acid
CID 142934541
1-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056024

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[(3-propoxyphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[(3-propoxyphenyl)methyl]amino]acetic acid (CID 65054742) is 2-[cyclopropylmethyl-[(3-propoxyphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[(3-propoxyphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[(3-propoxyphenyl)methyl]amino]acetic acid is CCCOc1cccc(CN(CC(=O)O)CC2CC2)c1.
What is the InChIKey of 2-[cyclopropylmethyl-[(3-propoxyphenyl)methyl]amino]acetic acid?
The InChIKey is XMJBGNTWYMYVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-2-8-20-15-5-3-4-14(9-15)11-17(12-16(18)19)10-13-6-7-13/h3-5,9,13H,2,6-8,10-12H2,1H3,(H,18,19).
What are the key properties of 2-[cyclopropylmethyl-[(3-propoxyphenyl)methyl]amino]acetic acid?
2-[cyclopropylmethyl-[(3-propoxyphenyl)methyl]amino]acetic acid has a molecular weight of 277.36 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[(3-propoxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 65054742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).