4-(4-amino-2-bromoanilino)-N-cyclopropylbutanamide

C13H18BrN3O — CID 79394565

IUPAC4-(4-amino-2-bromoanilino)-N-cyclopropylbutanamide
SMILESNc1ccc(NCCCC(=O)NC2CC2)c(Br)c1
InChIInChI=1S/C13H18BrN3O/c14-11-8-9(15)3-6-12(11)16-7-1-2-13(18)17-10-4-5-10/h3,6,8,10,16H,1-2,4-5,7,15H2,(H,17,18)
InChIKeyXINYUCYXUGJMDA-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.50
Rot. Bonds6

About 4-(4-amino-2-bromoanilino)-N-cyclopropylbutanamide

4-(4-amino-2-bromoanilino)-N-cyclopropylbutanamide (PubChem CID 79394565) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 4-(4-amino-2-bromoanilino)-N-cyclopropylbutanamide.

Molecular Properties

Compound Name4-(4-amino-2-bromoanilino)-N-cyclopropylbutanamide
PubChem CID79394565
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name4-(4-amino-2-bromoanilino)-N-cyclopropylbutanamide
SMILESNc1ccc(NCCCC(=O)NC2CC2)c(Br)c1
InChIInChI=1S/C13H18BrN3O/c14-11-8-9(15)3-6-12(11)16-7-1-2-13(18)17-10-4-5-10/h3,6,8,10,16H,1-2,4-5,7,15H2,(H,17,18)
InChIKeyXINYUCYXUGJMDA-UHFFFAOYSA-N
XLogP2.50
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-4-(3,4-diaminoanilino)butanamide
CID 106750979
3-(4-amino-2-bromophenyl)sulfanyl-N-cyclopropylpropanamide
CID 82841438
4-[2-amino-4-(trifluoromethyl)anilino]-N-cyclopropylbutanamide
CID 79378514
methyl 5-amino-2-[[3-(cyclopropylamino)-3-oxopropyl]amino]benzoate
CID 79395347
4-(3-bromo-2-cyanoanilino)-N-cyclopropylbutanamide
CID 114881181
3-(4-bromo-2-chloroanilino)-N-cyclopropylpropanamide
CID 62627923
4-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopropylbutanamide
CID 79378774
4-(4-cyano-2-fluoroanilino)-N-cyclopropylbutanamide
CID 78916011
3-(2-amino-4-methylanilino)-N-cyclopropylpropanamide
CID 79385467
3-(2-bromo-5-chloroanilino)-N-cyclopropylpropanamide
CID 81281134
4-[(3-amino-4-bromophenyl)sulfonylamino]-N-cyclopropylbutanamide
CID 115329624
1-(4-amino-2-bromophenyl)-3-cyclohexylurea
CID 43551414

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-bromoanilino)-N-cyclopropylbutanamide?
The IUPAC name of 4-(4-amino-2-bromoanilino)-N-cyclopropylbutanamide (CID 79394565) is 4-(4-amino-2-bromoanilino)-N-cyclopropylbutanamide.
What is the SMILES notation for 4-(4-amino-2-bromoanilino)-N-cyclopropylbutanamide?
The canonical SMILES for 4-(4-amino-2-bromoanilino)-N-cyclopropylbutanamide is Nc1ccc(NCCCC(=O)NC2CC2)c(Br)c1.
What is the InChIKey of 4-(4-amino-2-bromoanilino)-N-cyclopropylbutanamide?
The InChIKey is XINYUCYXUGJMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c14-11-8-9(15)3-6-12(11)16-7-1-2-13(18)17-10-4-5-10/h3,6,8,10,16H,1-2,4-5,7,15H2,(H,17,18).
What are the key properties of 4-(4-amino-2-bromoanilino)-N-cyclopropylbutanamide?
4-(4-amino-2-bromoanilino)-N-cyclopropylbutanamide has a molecular weight of 312.21 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-bromoanilino)-N-cyclopropylbutanamide is sourced from PubChem (CID 79394565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).