2-[[1-[(4-chloro-2,6-dimethylphenyl)methyl]azepan-4-yl]-methylamino]acetic acid

C18H27ClN2O2 — CID 122043546

IUPAC2-[[1-[(4-chloro-2,6-dimethylphenyl)methyl]azepan-4-yl]-methylamino]acetic acid
SMILESCc1cc(Cl)cc(C)c1CN1CCCC(N(C)CC(=O)O)CC1
InChIInChI=1S/C18H27ClN2O2/c1-13-9-15(19)10-14(2)17(13)11-21-7-4-5-16(6-8-21)20(3)12-18(22)23/h9-10,16H,4-8,11-12H2,1-3H3,(H,22,23)
InChIKeyPHYJPFIJHLYOAA-UHFFFAOYSA-N
MW338.88 g/mol
LogP3.33
Rot. Bonds5

About 2-[[1-[(4-chloro-2,6-dimethylphenyl)methyl]azepan-4-yl]-methylamino]acetic acid

2-[[1-[(4-chloro-2,6-dimethylphenyl)methyl]azepan-4-yl]-methylamino]acetic acid (PubChem CID 122043546) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is 2-[[1-[(4-chloro-2,6-dimethylphenyl)methyl]azepan-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(4-chloro-2,6-dimethylphenyl)methyl]azepan-4-yl]-methylamino]acetic acid
PubChem CID122043546
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC Name2-[[1-[(4-chloro-2,6-dimethylphenyl)methyl]azepan-4-yl]-methylamino]acetic acid
SMILESCc1cc(Cl)cc(C)c1CN1CCCC(N(C)CC(=O)O)CC1
InChIInChI=1S/C18H27ClN2O2/c1-13-9-15(19)10-14(2)17(13)11-21-7-4-5-16(6-8-21)20(3)12-18(22)23/h9-10,16H,4-8,11-12H2,1-3H3,(H,22,23)
InChIKeyPHYJPFIJHLYOAA-UHFFFAOYSA-N
XLogP3.33
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[1-[(4-chloro-2,6-dimethylphenyl)methyl]azepan-4-yl]-methylamino]acetic acid with MolForge

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Related Compounds

2-[[1-[(5-chloro-2-fluorophenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043538
2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 82548263
1-[(4-chloro-2,6-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 122035800
2-[[1-[[4-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-methylamino]acetic acid
CID 122042922
2-[(1-ethylazepan-4-yl)-methylamino]acetic acid
CID 65077241
2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 82548256
2-[[1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]piperidin-4-yl]-methylamino]acetic acid
CID 122042958
2-[[1-[(2-bromo-4-methoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043403
2-[[1-[3-(2-chloro-6-fluorophenyl)propyl]azepan-4-yl]-methylamino]acetic acid
CID 122043467
2-[[1-[(4-iodophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 122042871
2-[methyl-[1-[(3-methylphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 82548262
2-[[1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043322

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-chloro-2,6-dimethylphenyl)methyl]azepan-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-[(4-chloro-2,6-dimethylphenyl)methyl]azepan-4-yl]-methylamino]acetic acid (CID 122043546) is 2-[[1-[(4-chloro-2,6-dimethylphenyl)methyl]azepan-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[(4-chloro-2,6-dimethylphenyl)methyl]azepan-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-[(4-chloro-2,6-dimethylphenyl)methyl]azepan-4-yl]-methylamino]acetic acid is Cc1cc(Cl)cc(C)c1CN1CCCC(N(C)CC(=O)O)CC1.
What is the InChIKey of 2-[[1-[(4-chloro-2,6-dimethylphenyl)methyl]azepan-4-yl]-methylamino]acetic acid?
The InChIKey is PHYJPFIJHLYOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O2/c1-13-9-15(19)10-14(2)17(13)11-21-7-4-5-16(6-8-21)20(3)12-18(22)23/h9-10,16H,4-8,11-12H2,1-3H3,(H,22,23).
What are the key properties of 2-[[1-[(4-chloro-2,6-dimethylphenyl)methyl]azepan-4-yl]-methylamino]acetic acid?
2-[[1-[(4-chloro-2,6-dimethylphenyl)methyl]azepan-4-yl]-methylamino]acetic acid has a molecular weight of 338.88 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-chloro-2,6-dimethylphenyl)methyl]azepan-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 122043546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).