2-[(3-chloro-4-methylphenyl)methylamino]-2-(oxan-4-yl)acetic acid

C15H20ClNO3 — CID 166253483

IUPAC2-[(3-chloro-4-methylphenyl)methylamino]-2-(oxan-4-yl)acetic acid
SMILESCc1ccc(CNC(C(=O)O)C2CCOCC2)cc1Cl
InChIInChI=1S/C15H20ClNO3/c1-10-2-3-11(8-13(10)16)9-17-14(15(18)19)12-4-6-20-7-5-12/h2-3,8,12,14,17H,4-7,9H2,1H3,(H,18,19)
InChIKeySZJKJJOEOOKAAK-UHFFFAOYSA-N
MW297.78 g/mol
LogP2.62
Rot. Bonds5

About 2-[(3-chloro-4-methylphenyl)methylamino]-2-(oxan-4-yl)acetic acid

2-[(3-chloro-4-methylphenyl)methylamino]-2-(oxan-4-yl)acetic acid (PubChem CID 166253483) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is 2-[(3-chloro-4-methylphenyl)methylamino]-2-(oxan-4-yl)acetic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-methylphenyl)methylamino]-2-(oxan-4-yl)acetic acid
PubChem CID166253483
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name2-[(3-chloro-4-methylphenyl)methylamino]-2-(oxan-4-yl)acetic acid
SMILESCc1ccc(CNC(C(=O)O)C2CCOCC2)cc1Cl
InChIInChI=1S/C15H20ClNO3/c1-10-2-3-11(8-13(10)16)9-17-14(15(18)19)12-4-6-20-7-5-12/h2-3,8,12,14,17H,4-7,9H2,1H3,(H,18,19)
InChIKeySZJKJJOEOOKAAK-UHFFFAOYSA-N
XLogP2.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydro-1H-inden-5-ylmethylamino)-2-(oxan-4-yl)acetic acid
CID 167842135
2-[(4-bromo-3-methylphenyl)methylamino]-2-cyclopropylacetic acid
CID 66479518
2-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2-(oxan-4-yl)acetic acid
CID 167932367
N-[(3-chloro-4-methylphenyl)methyl]-1-cyclopropylethanamine
CID 106816243
2-(benzylamino)-2-(oxolan-3-yl)acetic acid
CID 54889756
2-[(3-chloro-4-methylphenyl)methylamino]-3-hydroxypropanoic acid;ethane
CID 145435767
2-cyclopropyl-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)acetic acid
CID 65059771
(2S)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-2-[(3S)-oxolan-3-yl]acetic acid
CID 100730213
N-[(3-chloro-4-methylphenyl)methyl]-1-cyclopropylpropan-2-amine
CID 106816843
2-cyclopropyl-2-[(4-cyclopropylphenyl)methylamino]acetic acid
CID 79978602
(2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-2-(oxan-4-yl)acetic acid
CID 137313803
N-[(3-chloro-4-methylphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 106816198

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methylphenyl)methylamino]-2-(oxan-4-yl)acetic acid?
The IUPAC name of 2-[(3-chloro-4-methylphenyl)methylamino]-2-(oxan-4-yl)acetic acid (CID 166253483) is 2-[(3-chloro-4-methylphenyl)methylamino]-2-(oxan-4-yl)acetic acid.
What is the SMILES notation for 2-[(3-chloro-4-methylphenyl)methylamino]-2-(oxan-4-yl)acetic acid?
The canonical SMILES for 2-[(3-chloro-4-methylphenyl)methylamino]-2-(oxan-4-yl)acetic acid is Cc1ccc(CNC(C(=O)O)C2CCOCC2)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methylphenyl)methylamino]-2-(oxan-4-yl)acetic acid?
The InChIKey is SZJKJJOEOOKAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-10-2-3-11(8-13(10)16)9-17-14(15(18)19)12-4-6-20-7-5-12/h2-3,8,12,14,17H,4-7,9H2,1H3,(H,18,19).
What are the key properties of 2-[(3-chloro-4-methylphenyl)methylamino]-2-(oxan-4-yl)acetic acid?
2-[(3-chloro-4-methylphenyl)methylamino]-2-(oxan-4-yl)acetic acid has a molecular weight of 297.78 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methylphenyl)methylamino]-2-(oxan-4-yl)acetic acid is sourced from PubChem (CID 166253483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).