N-[2-(2-bromophenyl)ethyl]-2-(methylaminomethyl)butanamide

C14H21BrN2O — CID 115188974

IUPACN-[2-(2-bromophenyl)ethyl]-2-(methylaminomethyl)butanamide
SMILESCCC(CNC)C(=O)NCCc1ccccc1Br
InChIInChI=1S/C14H21BrN2O/c1-3-11(10-16-2)14(18)17-9-8-12-6-4-5-7-13(12)15/h4-7,11,16H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyDWJXHKQMHUIAQV-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.35
Rot. Bonds7

About N-[2-(2-bromophenyl)ethyl]-2-(methylaminomethyl)butanamide

N-[2-(2-bromophenyl)ethyl]-2-(methylaminomethyl)butanamide (PubChem CID 115188974) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is N-[2-(2-bromophenyl)ethyl]-2-(methylaminomethyl)butanamide.

Molecular Properties

Compound NameN-[2-(2-bromophenyl)ethyl]-2-(methylaminomethyl)butanamide
PubChem CID115188974
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC NameN-[2-(2-bromophenyl)ethyl]-2-(methylaminomethyl)butanamide
SMILESCCC(CNC)C(=O)NCCc1ccccc1Br
InChIInChI=1S/C14H21BrN2O/c1-3-11(10-16-2)14(18)17-9-8-12-6-4-5-7-13(12)15/h4-7,11,16H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyDWJXHKQMHUIAQV-UHFFFAOYSA-N
XLogP2.35
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-bromophenyl)-N-methylethanamine
CID 11964124
1-[2-(2-bromophenyl)ethyl]-3-butylurea
CID 108888202
N-[2-(4-aminophenyl)ethyl]-2-[(2-bromophenyl)methyl]butanamide;hydrochloride
CID 119548358
2-(2-bromophenyl)-N-[2-methyl-3-(methylamino)propyl]acetamide
CID 86813836
1-[2-(2-bromophenyl)ethyl]-3-[2-(2-methylphenyl)ethyl]urea
CID 52797116
(2S)-N-[2-(2-bromophenyl)ethyl]-2-(carbamoylamino)propanamide
CID 95312924
4-amino-N-[2-(2-bromophenyl)ethyl]-2-methylbutanamide
CID 115156135
ethyl 3-[2-(2-bromophenyl)ethylcarbamoylamino]propanoate
CID 108900641
1-[2-(2-bromophenyl)ethyl]-3-(cyanomethyl)urea
CID 108864921
1-[2-(2-bromophenyl)ethyl]-3-[(E)-but-1-enyl]urea
CID 108910838
N-(3-amino-2-methylpropyl)-2-[(2-bromophenyl)methyl]butanamide
CID 119996342
N'-[2-(2-bromophenyl)ethyl]-N-methylmethanediamine
CID 115227263

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromophenyl)ethyl]-2-(methylaminomethyl)butanamide?
The IUPAC name of N-[2-(2-bromophenyl)ethyl]-2-(methylaminomethyl)butanamide (CID 115188974) is N-[2-(2-bromophenyl)ethyl]-2-(methylaminomethyl)butanamide.
What is the SMILES notation for N-[2-(2-bromophenyl)ethyl]-2-(methylaminomethyl)butanamide?
The canonical SMILES for N-[2-(2-bromophenyl)ethyl]-2-(methylaminomethyl)butanamide is CCC(CNC)C(=O)NCCc1ccccc1Br.
What is the InChIKey of N-[2-(2-bromophenyl)ethyl]-2-(methylaminomethyl)butanamide?
The InChIKey is DWJXHKQMHUIAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-3-11(10-16-2)14(18)17-9-8-12-6-4-5-7-13(12)15/h4-7,11,16H,3,8-10H2,1-2H3,(H,17,18).
What are the key properties of N-[2-(2-bromophenyl)ethyl]-2-(methylaminomethyl)butanamide?
N-[2-(2-bromophenyl)ethyl]-2-(methylaminomethyl)butanamide has a molecular weight of 313.24 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromophenyl)ethyl]-2-(methylaminomethyl)butanamide is sourced from PubChem (CID 115188974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).