2-bromo-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide

C13H16BrCl2NO — CID 107904496

IUPAC2-bromo-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide
SMILESCC(Br)C(=O)N(Cc1ccc(Cl)c(Cl)c1)C(C)C
InChIInChI=1S/C13H16BrCl2NO/c1-8(2)17(13(18)9(3)14)7-10-4-5-11(15)12(16)6-10/h4-6,8-9H,7H2,1-3H3
InChIKeyLQBPUGHPKBCPKX-UHFFFAOYSA-N
MW353.09 g/mol
LogP4.51
Rot. Bonds4

About 2-bromo-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide

2-bromo-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide (PubChem CID 107904496) has the molecular formula C13H16BrCl2NO and a molecular weight of 353.09 g/mol. Its IUPAC name is 2-bromo-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-bromo-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide
PubChem CID107904496
Molecular FormulaC13H16BrCl2NO
Molecular Weight353.09 g/mol
Exact Mass350.98
IUPAC Name2-bromo-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide
SMILESCC(Br)C(=O)N(Cc1ccc(Cl)c(Cl)c1)C(C)C
InChIInChI=1S/C13H16BrCl2NO/c1-8(2)17(13(18)9(3)14)7-10-4-5-11(15)12(16)6-10/h4-6,8-9H,7H2,1-3H3
InChIKeyLQBPUGHPKBCPKX-UHFFFAOYSA-N
XLogP4.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.09
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[(3,4-dichlorophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide
CID 63463541
N-[(3,4-dichlorophenyl)methyl]-2-methyl-3-(methylamino)-N-propan-2-ylpropanamide;hydrochloride
CID 119740289
(2S)-2-amino-N-[(3,4-dichlorophenyl)methyl]-4-methylsulfanyl-N-propan-2-ylbutanamide
CID 61163777
5-bromo-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylthiophene-2-carboxamide
CID 63523898
N-[(3,4-dichlorophenyl)methyl]-3-(ethylamino)-N-propan-2-ylbutanamide
CID 62837617
5-[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685188
2-chloro-N-[(3,4-dichlorophenyl)methyl]-N-methylpropanamide
CID 43167904
N-(2-bromoethyl)-N-[(3,4-dichlorophenyl)methyl]propan-2-amine
CID 80670954
N-[(4-chlorophenyl)methyl]-2-methyl-N-propan-2-ylpropanamide
CID 143072350
4-amino-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-yloxolane-3-carboxamide
CID 66237454
2-[[2-(3,4-dichlorophenyl)acetyl]-propan-2-ylamino]acetic acid
CID 60832402
1-[(3,4-dichlorophenyl)methyl]-3-[3-(difluoromethyl)phenyl]-1-propan-2-ylurea
CID 56527717

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide?
The IUPAC name of 2-bromo-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide (CID 107904496) is 2-bromo-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-bromo-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-bromo-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide is CC(Br)C(=O)N(Cc1ccc(Cl)c(Cl)c1)C(C)C.
What is the InChIKey of 2-bromo-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide?
The InChIKey is LQBPUGHPKBCPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrCl2NO/c1-8(2)17(13(18)9(3)14)7-10-4-5-11(15)12(16)6-10/h4-6,8-9H,7H2,1-3H3.
What are the key properties of 2-bromo-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide?
2-bromo-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide has a molecular weight of 353.09 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 107904496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).