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

C15H20BrCl2NO — CID 63463541

IUPAC2-bromo-N-[(3,4-dichlorophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide
SMILESCC(C)C(Br)C(=O)N(Cc1ccc(Cl)c(Cl)c1)C(C)C
InChIInChI=1S/C15H20BrCl2NO/c1-9(2)14(16)15(20)19(10(3)4)8-11-5-6-12(17)13(18)7-11/h5-7,9-10,14H,8H2,1-4H3
InChIKeyPBQPIPQFBVIFRG-UHFFFAOYSA-N
MW381.14 g/mol
LogP5.15
Rot. Bonds5

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

2-bromo-N-[(3,4-dichlorophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide (PubChem CID 63463541) has the molecular formula C15H20BrCl2NO and a molecular weight of 381.14 g/mol. Its IUPAC name is 2-bromo-N-[(3,4-dichlorophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-bromo-N-[(3,4-dichlorophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide
PubChem CID63463541
Molecular FormulaC15H20BrCl2NO
Molecular Weight381.14 g/mol
Exact Mass379.01
IUPAC Name2-bromo-N-[(3,4-dichlorophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide
SMILESCC(C)C(Br)C(=O)N(Cc1ccc(Cl)c(Cl)c1)C(C)C
InChIInChI=1S/C15H20BrCl2NO/c1-9(2)14(16)15(20)19(10(3)4)8-11-5-6-12(17)13(18)7-11/h5-7,9-10,14H,8H2,1-4H3
InChIKeyPBQPIPQFBVIFRG-UHFFFAOYSA-N
XLogP5.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.14
LogP ≤ 55.15
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]-N-propan-2-ylpropanamide
CID 107904496
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
2-acetamido-N-[(3,4-dichlorophenyl)methyl]-N,3-dimethylbutanamide
CID 78771053

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3,4-dichlorophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide?
The IUPAC name of 2-bromo-N-[(3,4-dichlorophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide (CID 63463541) is 2-bromo-N-[(3,4-dichlorophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-bromo-N-[(3,4-dichlorophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide?
The canonical SMILES for 2-bromo-N-[(3,4-dichlorophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide is CC(C)C(Br)C(=O)N(Cc1ccc(Cl)c(Cl)c1)C(C)C.
What is the InChIKey of 2-bromo-N-[(3,4-dichlorophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide?
The InChIKey is PBQPIPQFBVIFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrCl2NO/c1-9(2)14(16)15(20)19(10(3)4)8-11-5-6-12(17)13(18)7-11/h5-7,9-10,14H,8H2,1-4H3.
What are the key properties of 2-bromo-N-[(3,4-dichlorophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide?
2-bromo-N-[(3,4-dichlorophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide has a molecular weight of 381.14 g/mol, XLogP of 5.15, 5 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]-3-methyl-N-propan-2-ylbutanamide is sourced from PubChem (CID 63463541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).