N-(3-chloro-2-methylphenyl)-2-methylbutanediamide

C12H15ClN2O2 — CID 82120222

IUPACN-(3-chloro-2-methylphenyl)-2-methylbutanediamide
SMILESCc1c(Cl)cccc1NC(=O)C(C)CC(N)=O
InChIInChI=1S/C12H15ClN2O2/c1-7(6-11(14)16)12(17)15-10-5-3-4-9(13)8(10)2/h3-5,7H,6H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyHZXCZGZERZMUKV-UHFFFAOYSA-N
MW254.72 g/mol
LogP2.10
Rot. Bonds4

About N-(3-chloro-2-methylphenyl)-2-methylbutanediamide

N-(3-chloro-2-methylphenyl)-2-methylbutanediamide (PubChem CID 82120222) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-methylbutanediamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-methylbutanediamide
PubChem CID82120222
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC NameN-(3-chloro-2-methylphenyl)-2-methylbutanediamide
SMILESCc1c(Cl)cccc1NC(=O)C(C)CC(N)=O
InChIInChI=1S/C12H15ClN2O2/c1-7(6-11(14)16)12(17)15-10-5-3-4-9(13)8(10)2/h3-5,7H,6H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyHZXCZGZERZMUKV-UHFFFAOYSA-N
XLogP2.10
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-methylpropanamide
CID 2057455
N-(3-chloro-2-methylphenyl)-2-sulfanylpropanamide
CID 83768417
3-amino-N-(3-chloro-2-methylphenyl)-3-hydroxyimino-2-methylpropanamide
CID 76926908
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
3-[(3-chloro-2-methylphenyl)carbamoyl]-4-phenylpentanoic acid
CID 3310163
N-(3-chloro-2-methylphenyl)-3-methyl-2-sulfanylbutanamide
CID 107020086
(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 28509571
(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid
CID 28508515
(2R)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid
CID 54991184
2-amino-N-(3-chloro-2-methylphenyl)-3,3-dimethylbutanamide
CID 76892391
(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61183463
2-(benzhydrylamino)-N-(3-chloro-2-methylphenyl)propanamide
CID 55430532

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-methylbutanediamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-methylbutanediamide (CID 82120222) is N-(3-chloro-2-methylphenyl)-2-methylbutanediamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-methylbutanediamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-methylbutanediamide is Cc1c(Cl)cccc1NC(=O)C(C)CC(N)=O.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-methylbutanediamide?
The InChIKey is HZXCZGZERZMUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-7(6-11(14)16)12(17)15-10-5-3-4-9(13)8(10)2/h3-5,7H,6H2,1-2H3,(H2,14,16)(H,15,17).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-methylbutanediamide?
N-(3-chloro-2-methylphenyl)-2-methylbutanediamide has a molecular weight of 254.72 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-methylbutanediamide is sourced from PubChem (CID 82120222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).