3-amino-4-chloro-N-(3-methylbut-2-enyl)benzamide

C12H15ClN2O — CID 106179688

IUPAC3-amino-4-chloro-N-(3-methylbut-2-enyl)benzamide
SMILESCC(C)=CCNC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C12H15ClN2O/c1-8(2)5-6-15-12(16)9-3-4-10(13)11(14)7-9/h3-5,7H,6,14H2,1-2H3,(H,15,16)
InChIKeyPFYSCJAYOGMLSF-UHFFFAOYSA-N
MW238.72 g/mol
LogP2.62
Rot. Bonds3

About 3-amino-4-chloro-N-(3-methylbut-2-enyl)benzamide

3-amino-4-chloro-N-(3-methylbut-2-enyl)benzamide (PubChem CID 106179688) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 3-amino-4-chloro-N-(3-methylbut-2-enyl)benzamide.

Molecular Properties

Compound Name3-amino-4-chloro-N-(3-methylbut-2-enyl)benzamide
PubChem CID106179688
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name3-amino-4-chloro-N-(3-methylbut-2-enyl)benzamide
SMILESCC(C)=CCNC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C12H15ClN2O/c1-8(2)5-6-15-12(16)9-3-4-10(13)11(14)7-9/h3-5,7H,6,14H2,1-2H3,(H,15,16)
InChIKeyPFYSCJAYOGMLSF-UHFFFAOYSA-N
XLogP2.62
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(dimethylamino)-N-(3-methylbut-2-enyl)benzamide
CID 106179724
3-amino-4-chloro-N-(2-methylpropyl)benzamide
CID 838194
3-amino-5-chloro-N-(3-methylbut-2-enyl)benzamide
CID 106179693
3-amino-N-ethyl-4-(3-methylbut-2-enylamino)benzamide
CID 114155053
3-amino-4-chloro-N-[(4-methylphenyl)methyl]benzamide
CID 16790226
3-N-[(E)-4-[(3-amino-4-chlorobenzoyl)amino]but-2-enyl]-5-fluorobenzene-1,3-dicarboxamide
CID 166396855
3-amino-4-chloro-N-(cyclopropylmethyl)benzamide
CID 16795062
3-amino-4-chloro-N-(2-methoxy-2-methylpropyl)benzamide
CID 104758273
3-amino-4-chloro-N-(2-ethoxyethyl)benzamide
CID 43590642
3-bromo-4-fluoro-N-(3-methylbut-2-enyl)benzamide
CID 103528184
3-amino-4-chloro-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 117067963
3-amino-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzamide
CID 63982617

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-N-(3-methylbut-2-enyl)benzamide?
The IUPAC name of 3-amino-4-chloro-N-(3-methylbut-2-enyl)benzamide (CID 106179688) is 3-amino-4-chloro-N-(3-methylbut-2-enyl)benzamide.
What is the SMILES notation for 3-amino-4-chloro-N-(3-methylbut-2-enyl)benzamide?
The canonical SMILES for 3-amino-4-chloro-N-(3-methylbut-2-enyl)benzamide is CC(C)=CCNC(=O)c1ccc(Cl)c(N)c1.
What is the InChIKey of 3-amino-4-chloro-N-(3-methylbut-2-enyl)benzamide?
The InChIKey is PFYSCJAYOGMLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-8(2)5-6-15-12(16)9-3-4-10(13)11(14)7-9/h3-5,7H,6,14H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-4-chloro-N-(3-methylbut-2-enyl)benzamide?
3-amino-4-chloro-N-(3-methylbut-2-enyl)benzamide has a molecular weight of 238.72 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-N-(3-methylbut-2-enyl)benzamide is sourced from PubChem (CID 106179688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).