N-(1-amino-4-methylpentan-2-yl)-7-bromo-1,3-benzodioxole-5-carboxamide

C14H19BrN2O3 — CID 119588303

IUPACN-(1-amino-4-methylpentan-2-yl)-7-bromo-1,3-benzodioxole-5-carboxamide
SMILESCC(C)CC(CN)NC(=O)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C14H19BrN2O3/c1-8(2)3-10(6-16)17-14(18)9-4-11(15)13-12(5-9)19-7-20-13/h4-5,8,10H,3,6-7,16H2,1-2H3,(H,17,18)
InChIKeyKZNXFIHXSMQOIQ-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.28
Rot. Bonds5

About N-(1-amino-4-methylpentan-2-yl)-7-bromo-1,3-benzodioxole-5-carboxamide

N-(1-amino-4-methylpentan-2-yl)-7-bromo-1,3-benzodioxole-5-carboxamide (PubChem CID 119588303) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is N-(1-amino-4-methylpentan-2-yl)-7-bromo-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(1-amino-4-methylpentan-2-yl)-7-bromo-1,3-benzodioxole-5-carboxamide
PubChem CID119588303
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC NameN-(1-amino-4-methylpentan-2-yl)-7-bromo-1,3-benzodioxole-5-carboxamide
SMILESCC(C)CC(CN)NC(=O)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C14H19BrN2O3/c1-8(2)3-10(6-16)17-14(18)9-4-11(15)13-12(5-9)19-7-20-13/h4-5,8,10H,3,6-7,16H2,1-2H3,(H,17,18)
InChIKeyKZNXFIHXSMQOIQ-UHFFFAOYSA-N
XLogP2.28
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-amino-1-cyclopropylethyl)-7-bromo-1,3-benzodioxole-5-carboxamide
CID 119617085
N-(1-aminohexan-2-yl)-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 119665147
N-[(2S)-1-aminopropan-2-yl]-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 120504650
2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid
CID 119188311
N-(1-amino-4-methylpentan-2-yl)-3-bromo-4-chlorobenzamide
CID 114024777
N-(1-amino-4-methylpentan-2-yl)-3-bromo-4-fluorobenzamide
CID 103807055
N-(1-amino-4-methylpentan-2-yl)-3,5-difluorobenzamide
CID 55242929
N-(1-amino-4-methylpentan-2-yl)-3,5-dimethoxybenzamide
CID 63754722
(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119244146
7-bromo-1,3-benzodioxole-5-carboxylic acid
CID 4739141
7-bromo-N-piperidin-4-yl-1,3-benzodioxole-5-carboxamide
CID 119389791
2-[2-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]ethylsulfanyl]acetic acid
CID 120687639

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4-methylpentan-2-yl)-7-bromo-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(1-amino-4-methylpentan-2-yl)-7-bromo-1,3-benzodioxole-5-carboxamide (CID 119588303) is N-(1-amino-4-methylpentan-2-yl)-7-bromo-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(1-amino-4-methylpentan-2-yl)-7-bromo-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(1-amino-4-methylpentan-2-yl)-7-bromo-1,3-benzodioxole-5-carboxamide is CC(C)CC(CN)NC(=O)c1cc(Br)c2c(c1)OCO2.
What is the InChIKey of N-(1-amino-4-methylpentan-2-yl)-7-bromo-1,3-benzodioxole-5-carboxamide?
The InChIKey is KZNXFIHXSMQOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-8(2)3-10(6-16)17-14(18)9-4-11(15)13-12(5-9)19-7-20-13/h4-5,8,10H,3,6-7,16H2,1-2H3,(H,17,18).
What are the key properties of N-(1-amino-4-methylpentan-2-yl)-7-bromo-1,3-benzodioxole-5-carboxamide?
N-(1-amino-4-methylpentan-2-yl)-7-bromo-1,3-benzodioxole-5-carboxamide has a molecular weight of 343.22 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-4-methylpentan-2-yl)-7-bromo-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 119588303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).