2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-benzoxazole-6-carboxylic acid

C15H21N3O3 — CID 116690440

IUPAC2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-benzoxazole-6-carboxylic acid
SMILESCN(C)CC(C)(C)CNc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C15H21N3O3/c1-15(2,9-18(3)4)8-16-14-17-11-6-5-10(13(19)20)7-12(11)21-14/h5-7H,8-9H2,1-4H3,(H,16,17)(H,19,20)
InChIKeyZLKVBTLECVANFO-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.53
Rot. Bonds6

About 2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-benzoxazole-6-carboxylic acid

2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116690440) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-benzoxazole-6-carboxylic acid
PubChem CID116690440
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-benzoxazole-6-carboxylic acid
SMILESCN(C)CC(C)(C)CNc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C15H21N3O3/c1-15(2,9-18(3)4)8-16-14-17-11-6-5-10(13(19)20)7-12(11)21-14/h5-7H,8-9H2,1-4H3,(H,16,17)(H,19,20)
InChIKeyZLKVBTLECVANFO-UHFFFAOYSA-N
XLogP2.53
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-benzoxazole-6-carboxylic acid
CID 106034983
2-[(4-methylphenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116690577
2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690735
2-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1,3-benzoxazole-2,5-diamine
CID 79885011
2-[(5-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 106003988
2-[2-(methanesulfonamido)ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116690722
2-(but-3-enylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116691651
2-(3-methylsulfanylbutylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116691680
2-[2-(2-methylpyrazol-3-yl)ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 103007459
2-[(3-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116691552
2-(1-hydroxybutan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid
CID 114093801
2-(pyridin-3-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116690619

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-benzoxazole-6-carboxylic acid (CID 116690440) is 2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-benzoxazole-6-carboxylic acid is CN(C)CC(C)(C)CNc1nc2ccc(C(=O)O)cc2o1.
What is the InChIKey of 2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is ZLKVBTLECVANFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-15(2,9-18(3)4)8-16-14-17-11-6-5-10(13(19)20)7-12(11)21-14/h5-7H,8-9H2,1-4H3,(H,16,17)(H,19,20).
What are the key properties of 2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-benzoxazole-6-carboxylic acid?
2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116690440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).