N-(2-bromoethyl)-3-(dimethylamino)-N-pentan-3-ylbenzamide

C16H25BrN2O — CID 80670587

IUPACN-(2-bromoethyl)-3-(dimethylamino)-N-pentan-3-ylbenzamide
SMILESCCC(CC)N(CCBr)C(=O)c1cccc(N(C)C)c1
InChIInChI=1S/C16H25BrN2O/c1-5-14(6-2)19(11-10-17)16(20)13-8-7-9-15(12-13)18(3)4/h7-9,12,14H,5-6,10-11H2,1-4H3
InChIKeyLJUNXZFCBQOKSG-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.78
Rot. Bonds7

About N-(2-bromoethyl)-3-(dimethylamino)-N-pentan-3-ylbenzamide

N-(2-bromoethyl)-3-(dimethylamino)-N-pentan-3-ylbenzamide (PubChem CID 80670587) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is N-(2-bromoethyl)-3-(dimethylamino)-N-pentan-3-ylbenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-3-(dimethylamino)-N-pentan-3-ylbenzamide
PubChem CID80670587
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC NameN-(2-bromoethyl)-3-(dimethylamino)-N-pentan-3-ylbenzamide
SMILESCCC(CC)N(CCBr)C(=O)c1cccc(N(C)C)c1
InChIInChI=1S/C16H25BrN2O/c1-5-14(6-2)19(11-10-17)16(20)13-8-7-9-15(12-13)18(3)4/h7-9,12,14H,5-6,10-11H2,1-4H3
InChIKeyLJUNXZFCBQOKSG-UHFFFAOYSA-N
XLogP3.78
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(2-bromoethyl)-3-(dimethylamino)-N-pentan-3-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-bromoethyl)-3-fluoro-4-methyl-N-pentan-3-ylbenzamide
CID 80670865
N-(2-bromoethyl)-4-iodo-N-pentan-3-ylbenzamide
CID 80671837
N-(2-bromoethyl)-3,5-difluoro-N-pentan-3-ylbenzamide
CID 80671421
N-(2-chloroethyl)-3-(dimethylamino)-N-propan-2-ylbenzamide
CID 63394157
N-(2-aminoethyl)-3-(dimethylamino)-N-propan-2-ylbenzamide
CID 55151142
ethyl 2-[[3-(dimethylamino)benzoyl]-propan-2-ylamino]acetate
CID 61022059
N-(2-chloroethyl)-3-(dimethylamino)-N-ethylbenzamide
CID 55186275
bis[3-(dimethylamino)phenyl]methanone
CID 14534104
2-[[3-(dimethylamino)benzoyl]-propylamino]acetic acid
CID 61012479
1-[3-(dimethylamino)phenyl]propan-1-one;hydrochloride
CID 18686743
N-cyclopropyl-3-(dimethylamino)-N-methylbenzamide
CID 110744271
N-[(2R)-butan-2-yl]-3-(dimethylamino)benzamide
CID 25345776

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-3-(dimethylamino)-N-pentan-3-ylbenzamide?
The IUPAC name of N-(2-bromoethyl)-3-(dimethylamino)-N-pentan-3-ylbenzamide (CID 80670587) is N-(2-bromoethyl)-3-(dimethylamino)-N-pentan-3-ylbenzamide.
What is the SMILES notation for N-(2-bromoethyl)-3-(dimethylamino)-N-pentan-3-ylbenzamide?
The canonical SMILES for N-(2-bromoethyl)-3-(dimethylamino)-N-pentan-3-ylbenzamide is CCC(CC)N(CCBr)C(=O)c1cccc(N(C)C)c1.
What is the InChIKey of N-(2-bromoethyl)-3-(dimethylamino)-N-pentan-3-ylbenzamide?
The InChIKey is LJUNXZFCBQOKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-5-14(6-2)19(11-10-17)16(20)13-8-7-9-15(12-13)18(3)4/h7-9,12,14H,5-6,10-11H2,1-4H3.
What are the key properties of N-(2-bromoethyl)-3-(dimethylamino)-N-pentan-3-ylbenzamide?
N-(2-bromoethyl)-3-(dimethylamino)-N-pentan-3-ylbenzamide has a molecular weight of 341.29 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-3-(dimethylamino)-N-pentan-3-ylbenzamide is sourced from PubChem (CID 80670587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).