3-amino-N-(3-chloro-4-cyanophenyl)-2,2,3-trimethylbutanamide

C14H18ClN3O — CID 65264787

IUPAC3-amino-N-(3-chloro-4-cyanophenyl)-2,2,3-trimethylbutanamide
SMILESCC(C)(N)C(C)(C)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H18ClN3O/c1-13(2,14(3,4)17)12(19)18-10-6-5-9(8-16)11(15)7-10/h5-7H,17H2,1-4H3,(H,18,19)
InChIKeyMMUYXPFYZRHETP-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.91
Rot. Bonds3

About 3-amino-N-(3-chloro-4-cyanophenyl)-2,2,3-trimethylbutanamide

3-amino-N-(3-chloro-4-cyanophenyl)-2,2,3-trimethylbutanamide (PubChem CID 65264787) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 3-amino-N-(3-chloro-4-cyanophenyl)-2,2,3-trimethylbutanamide.

Molecular Properties

Compound Name3-amino-N-(3-chloro-4-cyanophenyl)-2,2,3-trimethylbutanamide
PubChem CID65264787
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name3-amino-N-(3-chloro-4-cyanophenyl)-2,2,3-trimethylbutanamide
SMILESCC(C)(N)C(C)(C)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H18ClN3O/c1-13(2,14(3,4)17)12(19)18-10-6-5-9(8-16)11(15)7-10/h5-7H,17H2,1-4H3,(H,18,19)
InChIKeyMMUYXPFYZRHETP-UHFFFAOYSA-N
XLogP2.91
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-(3-chloro-4-cyanophenyl)-3,3-dimethylbutanamide
CID 61149342
2-[(3-chloro-4-cyanophenyl)carbamoylamino]-2-methylpropanoic acid
CID 61266932
1-(4-aminophenyl)-3-(3-chloro-4-cyanophenyl)urea
CID 43469099
N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-(4-methoxyphenyl)-2-phenylacetamide
CID 71027238
1-(3-chloro-4-cyanophenyl)-3-ethylurea
CID 115569840
3-(3,4-dicyanoanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 107792663
3-tert-butylsulfonyl-N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]propanamide
CID 71660208
3-(3-chloro-4-cyanoanilino)-2,2-dimethylpropanoic acid
CID 79624755
N-(3-chloro-4-cyanophenyl)-2-methyl-2-piperidin-3-ylpropanamide
CID 83199456
2,2,2-trifluoroethyl N-(3-chloro-4-cyanophenyl)carbamate
CID 43168455
N-(4-acetylphenyl)-3-amino-2,2,3-trimethylbutanamide
CID 65269737
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3-chloro-4-cyanophenyl)-2,2,3-trimethylbutanamide?
The IUPAC name of 3-amino-N-(3-chloro-4-cyanophenyl)-2,2,3-trimethylbutanamide (CID 65264787) is 3-amino-N-(3-chloro-4-cyanophenyl)-2,2,3-trimethylbutanamide.
What is the SMILES notation for 3-amino-N-(3-chloro-4-cyanophenyl)-2,2,3-trimethylbutanamide?
The canonical SMILES for 3-amino-N-(3-chloro-4-cyanophenyl)-2,2,3-trimethylbutanamide is CC(C)(N)C(C)(C)C(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 3-amino-N-(3-chloro-4-cyanophenyl)-2,2,3-trimethylbutanamide?
The InChIKey is MMUYXPFYZRHETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-13(2,14(3,4)17)12(19)18-10-6-5-9(8-16)11(15)7-10/h5-7H,17H2,1-4H3,(H,18,19).
What are the key properties of 3-amino-N-(3-chloro-4-cyanophenyl)-2,2,3-trimethylbutanamide?
3-amino-N-(3-chloro-4-cyanophenyl)-2,2,3-trimethylbutanamide has a molecular weight of 279.77 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3-chloro-4-cyanophenyl)-2,2,3-trimethylbutanamide is sourced from PubChem (CID 65264787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).