oxane-2-carboxylic acid;phenylmethanamine

C13H19NO3 — CID 134128733

IUPACoxane-2-carboxylic acid;phenylmethanamine
SMILESNCc1ccccc1.O=C(O)C1CCCCO1
InChIInChI=1S/C7H9N.C6H10O3/c8-6-7-4-2-1-3-5-7;7-6(8)5-3-1-2-4-9-5/h1-5H,6,8H2;5H,1-4H2,(H,7,8)
InChIKeyZEZRAWKBBUQTSC-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.79
Rot. Bonds2

About oxane-2-carboxylic acid;phenylmethanamine

oxane-2-carboxylic acid;phenylmethanamine (PubChem CID 134128733) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is oxane-2-carboxylic acid;phenylmethanamine.

Molecular Properties

Compound Nameoxane-2-carboxylic acid;phenylmethanamine
PubChem CID134128733
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Nameoxane-2-carboxylic acid;phenylmethanamine
SMILESNCc1ccccc1.O=C(O)C1CCCCO1
InChIInChI=1S/C7H9N.C6H10O3/c8-6-7-4-2-1-3-5-7;7-6(8)5-3-1-2-4-9-5/h1-5H,6,8H2;5H,1-4H2,(H,7,8)
InChIKeyZEZRAWKBBUQTSC-UHFFFAOYSA-N
XLogP1.79
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(aminomethyl)phenyl]oxane-2-carboxamide
CID 62214191
2-phenylethyl oxane-2-carboxylate
CID 151584016
N-[4-(aminomethyl)phenyl]-N-methyloxane-2-carboxamide
CID 55048035
benzene;oxane-2-carboxamide
CID 159532576
cycloheptanamine;phenylmethanamine
CID 162192852
N-[[3-[(oxane-2-carbonylamino)methyl]phenyl]methyl]oxane-2-carboxamide
CID 127697163
oxolane-2-carboxylic acid;silver
CID 160678639
(2S)-2-(oxane-2-carbonylamino)-3-phenylpropanoic acid
CID 62213678
(2R)-oxolane-2-carbonyl chloride;(2R)-oxolane-2-carboxylic acid
CID 87727117
hafnium;bis(oxolane-2-carboxylic acid);tetrahydrochloride
CID 173287990
3-[2-(oxane-2-carbonylamino)ethyl]benzoic acid
CID 63795107
benzyl 4-(oxolane-2-carbonyl)piperazine-1-carboxylate
CID 85064014

Frequently Asked Questions

What is the IUPAC name of oxane-2-carboxylic acid;phenylmethanamine?
The IUPAC name of oxane-2-carboxylic acid;phenylmethanamine (CID 134128733) is oxane-2-carboxylic acid;phenylmethanamine.
What is the SMILES notation for oxane-2-carboxylic acid;phenylmethanamine?
The canonical SMILES for oxane-2-carboxylic acid;phenylmethanamine is NCc1ccccc1.O=C(O)C1CCCCO1.
What is the InChIKey of oxane-2-carboxylic acid;phenylmethanamine?
The InChIKey is ZEZRAWKBBUQTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.C6H10O3/c8-6-7-4-2-1-3-5-7;7-6(8)5-3-1-2-4-9-5/h1-5H,6,8H2;5H,1-4H2,(H,7,8).
What are the key properties of oxane-2-carboxylic acid;phenylmethanamine?
oxane-2-carboxylic acid;phenylmethanamine has a molecular weight of 237.30 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxane-2-carboxylic acid;phenylmethanamine is sourced from PubChem (CID 134128733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).