2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-1-(oxolan-2-yl)-2-phenylethanamine

C19H27NO8 — CID 139022406

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-1-(oxolan-2-yl)-2-phenylethanamine
SMILESCNC(Cc1ccccc1)C1CCCO1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C13H19NO.C6H8O7/c1-14-12(13-8-5-9-15-13)10-11-6-3-2-4-7-11;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-4,6-7,12-14H,5,8-10H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyQMLPWLZKLDZBDW-UHFFFAOYSA-N
MW397.42 g/mol
LogP0.75
Rot. Bonds9

About 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-1-(oxolan-2-yl)-2-phenylethanamine

2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-1-(oxolan-2-yl)-2-phenylethanamine (PubChem CID 139022406) has the molecular formula C19H27NO8 and a molecular weight of 397.42 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-1-(oxolan-2-yl)-2-phenylethanamine.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-1-(oxolan-2-yl)-2-phenylethanamine
PubChem CID139022406
Molecular FormulaC19H27NO8
Molecular Weight397.42 g/mol
Exact Mass397.17
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-1-(oxolan-2-yl)-2-phenylethanamine
SMILESCNC(Cc1ccccc1)C1CCCO1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C13H19NO.C6H8O7/c1-14-12(13-8-5-9-15-13)10-11-6-3-2-4-7-11;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-4,6-7,12-14H,5,8-10H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyQMLPWLZKLDZBDW-UHFFFAOYSA-N
XLogP0.75
TPSA153.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 50.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-[(2S)-oxolan-2-yl]-2-phenylethyl]propan-2-amine
CID 125486098
2-(4-fluorophenyl)-N-methyl-1-(oxolan-2-yl)ethanamine
CID 61063961
(1S)-N-methyl-2-(3-methylphenyl)-1-[(2S)-oxolan-2-yl]ethanamine
CID 124509379
N-[(1S)-1-[(2S)-oxolan-2-yl]-2-phenylethyl]cyclopropanamine
CID 125485962
N-[1-(oxolan-2-yl)-2-phenylethyl]propan-1-amine
CID 61065088
(1S)-N-methyl-1-[(2S)-oxiran-2-yl]-2-phenylethanamine
CID 11008481
N-methyl-1-(oxan-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 115849284
(3R)-3-(oxolan-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104941294
(2R)-2-amino-N-[1-(oxolan-2-yl)ethyl]-3-phenylpropanamide
CID 78985428
(1R)-N-(2-methoxyethyl)-1-[(2S)-oxolan-2-yl]-2-phenylethanamine
CID 125486090
1-(oxolan-2-yl)-2-phenylethanol
CID 65331018
benzyl N-[(1S)-2-hydroxy-1-(oxolan-2-yl)ethyl]carbamate
CID 169233060

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-1-(oxolan-2-yl)-2-phenylethanamine?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-1-(oxolan-2-yl)-2-phenylethanamine (CID 139022406) is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-1-(oxolan-2-yl)-2-phenylethanamine.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-1-(oxolan-2-yl)-2-phenylethanamine?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-1-(oxolan-2-yl)-2-phenylethanamine is CNC(Cc1ccccc1)C1CCCO1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-1-(oxolan-2-yl)-2-phenylethanamine?
The InChIKey is QMLPWLZKLDZBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO.C6H8O7/c1-14-12(13-8-5-9-15-13)10-11-6-3-2-4-7-11;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-4,6-7,12-14H,5,8-10H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-1-(oxolan-2-yl)-2-phenylethanamine?
2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-1-(oxolan-2-yl)-2-phenylethanamine has a molecular weight of 397.42 g/mol, XLogP of 0.75, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-1-(oxolan-2-yl)-2-phenylethanamine is sourced from PubChem (CID 139022406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).