2-(benzylamino)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid

C17H23NO2 — CID 103277271

IUPAC2-(benzylamino)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid
SMILESCC1=CC(C)CC(C(NCc2ccccc2)C(=O)O)C1
InChIInChI=1S/C17H23NO2/c1-12-8-13(2)10-15(9-12)16(17(19)20)18-11-14-6-4-3-5-7-14/h3-8,12,15-16,18H,9-11H2,1-2H3,(H,19,20)
InChIKeyISXBMKRBJJKNDY-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.22
Rot. Bonds5

About 2-(benzylamino)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid

2-(benzylamino)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid (PubChem CID 103277271) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-(benzylamino)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid.

Molecular Properties

Compound Name2-(benzylamino)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid
PubChem CID103277271
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name2-(benzylamino)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid
SMILESCC1=CC(C)CC(C(NCc2ccccc2)C(=O)O)C1
InChIInChI=1S/C17H23NO2/c1-12-8-13(2)10-15(9-12)16(17(19)20)18-11-14-6-4-3-5-7-14/h3-8,12,15-16,18H,9-11H2,1-2H3,(H,19,20)
InChIKeyISXBMKRBJJKNDY-UHFFFAOYSA-N
XLogP3.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-(diethylamino)ethylamino]-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid
CID 103277291
methyl 2-anilino-2-(3,5-dimethylcyclohex-3-en-1-yl)acetate
CID 103277276
methyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(thiophen-2-ylmethylamino)acetate
CID 103277317
2-(benzylamino)-2-(oxolan-3-yl)acetic acid
CID 54889756
2-(benzylamino)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 134231640
methyl 2-(benzylamino)-2-cyclopropylacetate
CID 61310357
2-cyclopropyl-2-[(4-cyclopropylphenyl)methylamino]acetic acid
CID 79978602
2-(3,5-dimethylcyclohex-3-en-1-yl)-2-[ethyl(formyl)amino]acetic acid
CID 103277344
2-cyclopropyl-2-(pyridin-3-ylmethylamino)acetic acid
CID 62696587
(2S)-2-(benzylamino)-2-[(2S)-oxan-2-yl]acetic acid
CID 129392115
2-cyclopropyl-2-[(3-ethoxyphenyl)methylamino]acetic acid
CID 65059963
2-[(3-carbamoylphenyl)methylamino]-2-cyclopropylacetic acid
CID 62696371

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid?
The IUPAC name of 2-(benzylamino)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid (CID 103277271) is 2-(benzylamino)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid.
What is the SMILES notation for 2-(benzylamino)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid?
The canonical SMILES for 2-(benzylamino)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid is CC1=CC(C)CC(C(NCc2ccccc2)C(=O)O)C1.
What is the InChIKey of 2-(benzylamino)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid?
The InChIKey is ISXBMKRBJJKNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-12-8-13(2)10-15(9-12)16(17(19)20)18-11-14-6-4-3-5-7-14/h3-8,12,15-16,18H,9-11H2,1-2H3,(H,19,20).
What are the key properties of 2-(benzylamino)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid?
2-(benzylamino)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid has a molecular weight of 273.38 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid is sourced from PubChem (CID 103277271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).