1-(aminomethyl)-2-(2-phenylmethoxyethyl)cyclopropane-1-carboxylic acid

C14H19NO3 — CID 22182760

IUPAC1-(aminomethyl)-2-(2-phenylmethoxyethyl)cyclopropane-1-carboxylic acid
SMILESNCC1(C(=O)O)CC1CCOCc1ccccc1
InChIInChI=1S/C14H19NO3/c15-10-14(13(16)17)8-12(14)6-7-18-9-11-4-2-1-3-5-11/h1-5,12H,6-10,15H2,(H,16,17)
InChIKeyAOKSUXWQELNJCE-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.64
Rot. Bonds7

About 1-(aminomethyl)-2-(2-phenylmethoxyethyl)cyclopropane-1-carboxylic acid

1-(aminomethyl)-2-(2-phenylmethoxyethyl)cyclopropane-1-carboxylic acid (PubChem CID 22182760) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-(aminomethyl)-2-(2-phenylmethoxyethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(aminomethyl)-2-(2-phenylmethoxyethyl)cyclopropane-1-carboxylic acid
PubChem CID22182760
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name1-(aminomethyl)-2-(2-phenylmethoxyethyl)cyclopropane-1-carboxylic acid
SMILESNCC1(C(=O)O)CC1CCOCc1ccccc1
InChIInChI=1S/C14H19NO3/c15-10-14(13(16)17)8-12(14)6-7-18-9-11-4-2-1-3-5-11/h1-5,12H,6-10,15H2,(H,16,17)
InChIKeyAOKSUXWQELNJCE-UHFFFAOYSA-N
XLogP1.64
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-phenylmethoxyethyl cyclopropanecarboxylate
CID 21489661
2-phenylmethoxyethyl N-cyclopropylcarbamate
CID 141440519
2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate
CID 71481945
aminomethyl 2-phenylmethoxyethyl carbonate
CID 134483943
2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxane
CID 85248081
1-ethoxycarbonyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
CID 85086376
(5S)-3,3-diethyl-5-(2-phenylmethoxyethyl)oxolan-2-one
CID 122688447
1-amino-2,2-dimethyl-5-phenylmethoxypentan-3-one
CID 130537598
diethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1,1-dicarboxylate
CID 10946695
2-[(1R)-2-methylcyclopropyl]ethoxymethylbenzene
CID 158778090
2-(2-phenylmethoxyethyl)cyclohexan-1-one
CID 561952
ethane;2-phenylmethoxyethanamine
CID 142016503

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-2-(2-phenylmethoxyethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(aminomethyl)-2-(2-phenylmethoxyethyl)cyclopropane-1-carboxylic acid (CID 22182760) is 1-(aminomethyl)-2-(2-phenylmethoxyethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(aminomethyl)-2-(2-phenylmethoxyethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(aminomethyl)-2-(2-phenylmethoxyethyl)cyclopropane-1-carboxylic acid is NCC1(C(=O)O)CC1CCOCc1ccccc1.
What is the InChIKey of 1-(aminomethyl)-2-(2-phenylmethoxyethyl)cyclopropane-1-carboxylic acid?
The InChIKey is AOKSUXWQELNJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c15-10-14(13(16)17)8-12(14)6-7-18-9-11-4-2-1-3-5-11/h1-5,12H,6-10,15H2,(H,16,17).
What are the key properties of 1-(aminomethyl)-2-(2-phenylmethoxyethyl)cyclopropane-1-carboxylic acid?
1-(aminomethyl)-2-(2-phenylmethoxyethyl)cyclopropane-1-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-2-(2-phenylmethoxyethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 22182760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).