N-[1-(3-bromo-4-methylphenyl)-3-methylbutan-2-yl]formamide;carbon dioxide

C14H18BrNO3 — CID 160711401

IUPACN-[1-(3-bromo-4-methylphenyl)-3-methylbutan-2-yl]formamide;carbon dioxide
SMILESCc1ccc(CC(NC=O)C(C)C)cc1Br.O=C=O
InChIInChI=1S/C13H18BrNO.CO2/c1-9(2)13(15-8-16)7-11-5-4-10(3)12(14)6-11;2-1-3/h4-6,8-9,13H,7H2,1-3H3,(H,15,16);
InChIKeyRRXFYMKUCTVZCM-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.49
Rot. Bonds5

About N-[1-(3-bromo-4-methylphenyl)-3-methylbutan-2-yl]formamide;carbon dioxide

N-[1-(3-bromo-4-methylphenyl)-3-methylbutan-2-yl]formamide;carbon dioxide (PubChem CID 160711401) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is N-[1-(3-bromo-4-methylphenyl)-3-methylbutan-2-yl]formamide;carbon dioxide.

Molecular Properties

Compound NameN-[1-(3-bromo-4-methylphenyl)-3-methylbutan-2-yl]formamide;carbon dioxide
PubChem CID160711401
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC NameN-[1-(3-bromo-4-methylphenyl)-3-methylbutan-2-yl]formamide;carbon dioxide
SMILESCc1ccc(CC(NC=O)C(C)C)cc1Br.O=C=O
InChIInChI=1S/C13H18BrNO.CO2/c1-9(2)13(15-8-16)7-11-5-4-10(3)12(14)6-11;2-1-3/h4-6,8-9,13H,7H2,1-3H3,(H,15,16);
InChIKeyRRXFYMKUCTVZCM-UHFFFAOYSA-N
XLogP2.49
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-4-methylphenyl)propan-2-amine
CID 83710327
N-[1-(3,4-dimethylphenyl)propan-2-yl]formamide
CID 159115326
2-(3-bromo-4-methylphenyl)acetaldehyde
CID 54038789
N-[(3-bromo-4-methylphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405445
N-[1-[4-fluoro-3-(2-methoxyethoxy)phenyl]-3-methylbutan-2-yl]formamide
CID 118251690
3-(3-bromo-4-methylphenyl)-2-chloropropanenitrile
CID 82054686
4-(3-bromo-4-methylphenyl)-3-chlorobutan-2-one
CID 82054755
N-[(3-bromo-4-methylphenyl)methyl]ethanamine
CID 81471854
3-(4-bromo-3-methylphenyl)-2-methylpropanal
CID 91884262
(2R)-2-[(3-bromo-4-methylphenyl)methyl]-3-hydroxypropanenitrile
CID 125180944
5-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-1-ol
CID 113344574
(3R)-3-(3-bromo-4-methylphenyl)-3-formamidopropanoic acid
CID 105405245

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-methylphenyl)-3-methylbutan-2-yl]formamide;carbon dioxide?
The IUPAC name of N-[1-(3-bromo-4-methylphenyl)-3-methylbutan-2-yl]formamide;carbon dioxide (CID 160711401) is N-[1-(3-bromo-4-methylphenyl)-3-methylbutan-2-yl]formamide;carbon dioxide.
What is the SMILES notation for N-[1-(3-bromo-4-methylphenyl)-3-methylbutan-2-yl]formamide;carbon dioxide?
The canonical SMILES for N-[1-(3-bromo-4-methylphenyl)-3-methylbutan-2-yl]formamide;carbon dioxide is Cc1ccc(CC(NC=O)C(C)C)cc1Br.O=C=O.
What is the InChIKey of N-[1-(3-bromo-4-methylphenyl)-3-methylbutan-2-yl]formamide;carbon dioxide?
The InChIKey is RRXFYMKUCTVZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO.CO2/c1-9(2)13(15-8-16)7-11-5-4-10(3)12(14)6-11;2-1-3/h4-6,8-9,13H,7H2,1-3H3,(H,15,16);.
What are the key properties of N-[1-(3-bromo-4-methylphenyl)-3-methylbutan-2-yl]formamide;carbon dioxide?
N-[1-(3-bromo-4-methylphenyl)-3-methylbutan-2-yl]formamide;carbon dioxide has a molecular weight of 328.21 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-methylphenyl)-3-methylbutan-2-yl]formamide;carbon dioxide is sourced from PubChem (CID 160711401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).