4-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]oxane-4-carboxylic acid

C16H22ClNO3 — CID 62984013

IUPAC4-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]oxane-4-carboxylic acid
SMILESCC(c1cccc(Cl)c1)N(C)CC1(C(=O)O)CCOCC1
InChIInChI=1S/C16H22ClNO3/c1-12(13-4-3-5-14(17)10-13)18(2)11-16(15(19)20)6-8-21-9-7-16/h3-5,10,12H,6-9,11H2,1-2H3,(H,19,20)
InChIKeyIQVJIDDDAOJCTQ-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.21
Rot. Bonds5

About 4-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]oxane-4-carboxylic acid

4-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]oxane-4-carboxylic acid (PubChem CID 62984013) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 4-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]oxane-4-carboxylic acid
PubChem CID62984013
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name4-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]oxane-4-carboxylic acid
SMILESCC(c1cccc(Cl)c1)N(C)CC1(C(=O)O)CCOCC1
InChIInChI=1S/C16H22ClNO3/c1-12(13-4-3-5-14(17)10-13)18(2)11-16(15(19)20)6-8-21-9-7-16/h3-5,10,12H,6-9,11H2,1-2H3,(H,19,20)
InChIKeyIQVJIDDDAOJCTQ-UHFFFAOYSA-N
XLogP3.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]oxetan-3-yl]methanol
CID 111976655
N-[1-(3-chlorophenyl)ethyl]-N-methylmorpholine-4-carboxamide
CID 115589168
2-[1-(3-chlorophenyl)ethyl-methylamino]-1-(oxolan-3-yl)ethanone
CID 104750700
4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]oxan-4-ol
CID 114948472
2-[1-(3-chlorophenyl)ethyl-methylamino]propanoic acid
CID 62979883
1-(3-chlorophenyl)-N-[2-(1,3-dioxan-2-yl)ethyl]-N-methylethanamine
CID 66472315
5-[1-(3-chlorophenyl)ethyl-methylamino]pentan-2-one
CID 62980413
2-[1-(3-chlorophenyl)ethyl-methylamino]acetohydrazide
CID 63583159
2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]acetic acid
CID 62983892
1-[1-(3-chlorophenyl)ethyl-methylamino]-2-methylpropan-2-ol
CID 62980622
N-[2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-4-(3-fluorophenyl)oxane-4-carboxamide
CID 46979917
4-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]oxane-4-carboxamide
CID 115295227

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]oxane-4-carboxylic acid (CID 62984013) is 4-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]oxane-4-carboxylic acid is CC(c1cccc(Cl)c1)N(C)CC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]oxane-4-carboxylic acid?
The InChIKey is IQVJIDDDAOJCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-12(13-4-3-5-14(17)10-13)18(2)11-16(15(19)20)6-8-21-9-7-16/h3-5,10,12H,6-9,11H2,1-2H3,(H,19,20).
What are the key properties of 4-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]oxane-4-carboxylic acid?
4-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]oxane-4-carboxylic acid has a molecular weight of 311.81 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 62984013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).