1-[3-(pyridin-4-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid

C16H16N2O2 — CID 167807720

IUPAC1-[3-(pyridin-4-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2cccc(NCc3ccncc3)c2)CC1
InChIInChI=1S/C16H16N2O2/c19-15(20)16(6-7-16)13-2-1-3-14(10-13)18-11-12-4-8-17-9-5-12/h1-5,8-10,18H,6-7,11H2,(H,19,20)
InChIKeyORVIGAGSSDZIGR-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.81
Rot. Bonds5

About 1-[3-(pyridin-4-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid

1-[3-(pyridin-4-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 167807720) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-[3-(pyridin-4-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(pyridin-4-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid
PubChem CID167807720
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name1-[3-(pyridin-4-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2cccc(NCc3ccncc3)c2)CC1
InChIInChI=1S/C16H16N2O2/c19-15(20)16(6-7-16)13-2-1-3-14(10-13)18-11-12-4-8-17-9-5-12/h1-5,8-10,18H,6-7,11H2,(H,19,20)
InChIKeyORVIGAGSSDZIGR-UHFFFAOYSA-N
XLogP2.81
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(pyridin-4-ylmethylamino)benzamide
CID 28650520
N-[[4-(anilinomethyl)phenyl]methyl]pyridin-4-amine
CID 167597738
1-[4-(pyridin-3-ylmethylamino)phenyl]cyclobutane-1-carboxylic acid
CID 82539424
N-methyl-3-(pyridin-4-ylmethylamino)benzamide
CID 28650269
2-phenyl-N-[4-(pyridin-4-ylmethylamino)phenyl]acetamide
CID 112983139
2-[3-(pyridin-4-ylmethylamino)phenyl]phenol
CID 142075907
5-(pyridin-4-ylmethylamino)benzene-1,3-dicarboxylic acid
CID 101486213
1-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)cyclobutane-1-carboxamide
CID 86920088
N-(2-methylpropyl)-3-(pyridin-4-ylmethylamino)benzamide
CID 17057983
2-chloro-4-(pyridin-4-ylmethylamino)benzoic acid
CID 17058958
[4-(pyridin-4-ylmethylamino)phenyl]urea
CID 43744908
1-phenyl-3-[6-(pyridin-4-ylmethylamino)-3-pyridinyl]urea
CID 113012942

Frequently Asked Questions

What is the IUPAC name of 1-[3-(pyridin-4-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-(pyridin-4-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid (CID 167807720) is 1-[3-(pyridin-4-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(pyridin-4-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-(pyridin-4-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2cccc(NCc3ccncc3)c2)CC1.
What is the InChIKey of 1-[3-(pyridin-4-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is ORVIGAGSSDZIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c19-15(20)16(6-7-16)13-2-1-3-14(10-13)18-11-12-4-8-17-9-5-12/h1-5,8-10,18H,6-7,11H2,(H,19,20).
What are the key properties of 1-[3-(pyridin-4-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid?
1-[3-(pyridin-4-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 268.32 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(pyridin-4-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 167807720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).