3-bromo-N-(2-chloroethyl)-N-cyclopropylbenzamide

C12H13BrClNO — CID 63394655

IUPAC3-bromo-N-(2-chloroethyl)-N-cyclopropylbenzamide
SMILESO=C(c1cccc(Br)c1)N(CCCl)C1CC1
InChIInChI=1S/C12H13BrClNO/c13-10-3-1-2-9(8-10)12(16)15(7-6-14)11-4-5-11/h1-3,8,11H,4-7H2
InChIKeyQESVXQCVZAUBBL-UHFFFAOYSA-N
MW302.60 g/mol
LogP3.29
Rot. Bonds4

About 3-bromo-N-(2-chloroethyl)-N-cyclopropylbenzamide

3-bromo-N-(2-chloroethyl)-N-cyclopropylbenzamide (PubChem CID 63394655) has the molecular formula C12H13BrClNO and a molecular weight of 302.60 g/mol. Its IUPAC name is 3-bromo-N-(2-chloroethyl)-N-cyclopropylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(2-chloroethyl)-N-cyclopropylbenzamide
PubChem CID63394655
Molecular FormulaC12H13BrClNO
Molecular Weight302.60 g/mol
Exact Mass300.99
IUPAC Name3-bromo-N-(2-chloroethyl)-N-cyclopropylbenzamide
SMILESO=C(c1cccc(Br)c1)N(CCCl)C1CC1
InChIInChI=1S/C12H13BrClNO/c13-10-3-1-2-9(8-10)12(16)15(7-6-14)11-4-5-11/h1-3,8,11H,4-7H2
InChIKeyQESVXQCVZAUBBL-UHFFFAOYSA-N
XLogP3.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.60
LogP ≤ 53.29
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

3-bromo-N-cyclopropyl-N-ethylbenzamide
CID 43243353
3-bromo-N-cyclopentyl-N-[2-(dimethylamino)ethyl]benzamide
CID 60954447
3,5-dibromo-N-(2-chloroethyl)-N-cyclobutylbenzamide
CID 107975422
N-(2-chloroethyl)-N-cyclopropylbenzamide
CID 63394612
N-(2-chloroethyl)-N-cyclopropyl-3-methoxybenzamide
CID 63394478
4-bromo-N-(2-chloroethyl)-N-cyclopentylbenzamide
CID 63391545
5-bromo-N-(2-chloroethyl)-N-cyclobutylpyridine-3-carboxamide
CID 102872640
N-[(4-aminophenyl)methyl]-3-bromo-N-cyclopropylbenzamide
CID 43460527
3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methylbenzamide
CID 102872550
N-(2-chloroethyl)-N-cyclopropylquinoline-6-carboxamide
CID 63394792
3-bromo-N-cyclopropyl-N-(thiophen-2-ylmethyl)benzamide
CID 51889465
3-bromo-N-cyclopropyl-N-[[(3R)-oxolan-3-yl]methyl]benzamide
CID 93318244

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-chloroethyl)-N-cyclopropylbenzamide?
The IUPAC name of 3-bromo-N-(2-chloroethyl)-N-cyclopropylbenzamide (CID 63394655) is 3-bromo-N-(2-chloroethyl)-N-cyclopropylbenzamide.
What is the SMILES notation for 3-bromo-N-(2-chloroethyl)-N-cyclopropylbenzamide?
The canonical SMILES for 3-bromo-N-(2-chloroethyl)-N-cyclopropylbenzamide is O=C(c1cccc(Br)c1)N(CCCl)C1CC1.
What is the InChIKey of 3-bromo-N-(2-chloroethyl)-N-cyclopropylbenzamide?
The InChIKey is QESVXQCVZAUBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO/c13-10-3-1-2-9(8-10)12(16)15(7-6-14)11-4-5-11/h1-3,8,11H,4-7H2.
What are the key properties of 3-bromo-N-(2-chloroethyl)-N-cyclopropylbenzamide?
3-bromo-N-(2-chloroethyl)-N-cyclopropylbenzamide has a molecular weight of 302.60 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-chloroethyl)-N-cyclopropylbenzamide is sourced from PubChem (CID 63394655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).