2-bromo-N-(3-chloro-2-methylpropyl)-3-methylbenzamide

C12H15BrClNO — CID 107983962

IUPAC2-bromo-N-(3-chloro-2-methylpropyl)-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC(C)CCl)c1Br
InChIInChI=1S/C12H15BrClNO/c1-8(6-14)7-15-12(16)10-5-3-4-9(2)11(10)13/h3-5,8H,6-7H2,1-2H3,(H,15,16)
InChIKeyPBXTWNSQKZGNRP-UHFFFAOYSA-N
MW304.62 g/mol
LogP3.36
Rot. Bonds4

About 2-bromo-N-(3-chloro-2-methylpropyl)-3-methylbenzamide

2-bromo-N-(3-chloro-2-methylpropyl)-3-methylbenzamide (PubChem CID 107983962) has the molecular formula C12H15BrClNO and a molecular weight of 304.62 g/mol. Its IUPAC name is 2-bromo-N-(3-chloro-2-methylpropyl)-3-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(3-chloro-2-methylpropyl)-3-methylbenzamide
PubChem CID107983962
Molecular FormulaC12H15BrClNO
Molecular Weight304.62 g/mol
Exact Mass303.00
IUPAC Name2-bromo-N-(3-chloro-2-methylpropyl)-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC(C)CCl)c1Br
InChIInChI=1S/C12H15BrClNO/c1-8(6-14)7-15-12(16)10-5-3-4-9(2)11(10)13/h3-5,8H,6-7H2,1-2H3,(H,15,16)
InChIKeyPBXTWNSQKZGNRP-UHFFFAOYSA-N
XLogP3.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.62
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-methyl-N-(2-methylsulfanylpropyl)benzamide
CID 103855530
2-bromo-N-(4-chloro-2-ethylbutyl)-3-methylbenzamide
CID 107983971
2-bromo-N-(2-cyclopropylpropyl)-3-methylbenzamide
CID 103853537
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-3-methylbenzamide
CID 114023824
2-bromo-N-[2-(dimethylamino)-4-methylpentyl]-3-methylbenzamide
CID 103854605
2-bromo-N-(4-chlorobutan-2-yl)-3-methylbenzamide
CID 107984013
2-bromo-N-(2-bromo-2-cyclopropylethyl)-3-methylbenzamide
CID 107983998
2-bromo-N-(2-bromo-4,4-dimethylpentyl)-3-methylbenzamide
CID 107984077
2-bromo-N-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzamide
CID 107984081
2-[(2-bromo-3-methylbenzoyl)amino]acetic acid
CID 106703070
2-bromo-N-[(2S)-3-hydroxy-2-phenylpropyl]-3-methylbenzamide
CID 124572255
4-[(2-bromo-3-methylbenzoyl)amino]-2-methylbutanoic acid
CID 114023739

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-chloro-2-methylpropyl)-3-methylbenzamide?
The IUPAC name of 2-bromo-N-(3-chloro-2-methylpropyl)-3-methylbenzamide (CID 107983962) is 2-bromo-N-(3-chloro-2-methylpropyl)-3-methylbenzamide.
What is the SMILES notation for 2-bromo-N-(3-chloro-2-methylpropyl)-3-methylbenzamide?
The canonical SMILES for 2-bromo-N-(3-chloro-2-methylpropyl)-3-methylbenzamide is Cc1cccc(C(=O)NCC(C)CCl)c1Br.
What is the InChIKey of 2-bromo-N-(3-chloro-2-methylpropyl)-3-methylbenzamide?
The InChIKey is PBXTWNSQKZGNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO/c1-8(6-14)7-15-12(16)10-5-3-4-9(2)11(10)13/h3-5,8H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-bromo-N-(3-chloro-2-methylpropyl)-3-methylbenzamide?
2-bromo-N-(3-chloro-2-methylpropyl)-3-methylbenzamide has a molecular weight of 304.62 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-chloro-2-methylpropyl)-3-methylbenzamide is sourced from PubChem (CID 107983962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).