N-(2-bromoethyl)-3-(3-methylphenoxy)-N-propan-2-ylpropanamide

C15H22BrNO2 — CID 80666425

IUPACN-(2-bromoethyl)-3-(3-methylphenoxy)-N-propan-2-ylpropanamide
SMILESCc1cccc(OCCC(=O)N(CCBr)C(C)C)c1
InChIInChI=1S/C15H22BrNO2/c1-12(2)17(9-8-16)15(18)7-10-19-14-6-4-5-13(3)11-14/h4-6,11-12H,7-10H2,1-3H3
InChIKeyTYJGBJODGFDDEF-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.40
Rot. Bonds7

About N-(2-bromoethyl)-3-(3-methylphenoxy)-N-propan-2-ylpropanamide

N-(2-bromoethyl)-3-(3-methylphenoxy)-N-propan-2-ylpropanamide (PubChem CID 80666425) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is N-(2-bromoethyl)-3-(3-methylphenoxy)-N-propan-2-ylpropanamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-3-(3-methylphenoxy)-N-propan-2-ylpropanamide
PubChem CID80666425
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC NameN-(2-bromoethyl)-3-(3-methylphenoxy)-N-propan-2-ylpropanamide
SMILESCc1cccc(OCCC(=O)N(CCBr)C(C)C)c1
InChIInChI=1S/C15H22BrNO2/c1-12(2)17(9-8-16)15(18)7-10-19-14-6-4-5-13(3)11-14/h4-6,11-12H,7-10H2,1-3H3
InChIKeyTYJGBJODGFDDEF-UHFFFAOYSA-N
XLogP3.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-3-(3-methylphenoxy)-N-propan-2-ylpropanamide
CID 43573145
N,N-dimethyl-3-(3-methylphenoxy)propanamide
CID 60637097
N-(3-hydroxybutyl)-N-methyl-3-(3-methylphenoxy)propanamide
CID 115691597
3-(3-aminophenoxy)-N-(2-hydroxyethyl)-N-propan-2-ylpropanamide
CID 61094495
N,N-dimethyl-2-[methyl-[2-(3-methylphenoxy)ethyl]amino]propanamide
CID 78818766
N-(2-aminoethyl)-N-methyl-3-(3-methylphenoxy)propanamide
CID 55149658
2-[3-(3-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid
CID 60832392
5-amino-N,4-dimethyl-N-[2-(3-methylphenoxy)ethyl]pentanamide
CID 82011195
N-(4-aminophenyl)-N-methyl-3-(3-methylphenoxy)propanamide
CID 28894175
N-methyl-N-[2-(3-methylphenoxy)ethyl]butanamide
CID 60676013
2-(3-methylphenoxy)-N,N-di(propan-2-yl)acetamide
CID 892170
2-[2-(3-methylphenoxy)ethyl-propan-2-ylamino]ethanol
CID 60691972

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-3-(3-methylphenoxy)-N-propan-2-ylpropanamide?
The IUPAC name of N-(2-bromoethyl)-3-(3-methylphenoxy)-N-propan-2-ylpropanamide (CID 80666425) is N-(2-bromoethyl)-3-(3-methylphenoxy)-N-propan-2-ylpropanamide.
What is the SMILES notation for N-(2-bromoethyl)-3-(3-methylphenoxy)-N-propan-2-ylpropanamide?
The canonical SMILES for N-(2-bromoethyl)-3-(3-methylphenoxy)-N-propan-2-ylpropanamide is Cc1cccc(OCCC(=O)N(CCBr)C(C)C)c1.
What is the InChIKey of N-(2-bromoethyl)-3-(3-methylphenoxy)-N-propan-2-ylpropanamide?
The InChIKey is TYJGBJODGFDDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-12(2)17(9-8-16)15(18)7-10-19-14-6-4-5-13(3)11-14/h4-6,11-12H,7-10H2,1-3H3.
What are the key properties of N-(2-bromoethyl)-3-(3-methylphenoxy)-N-propan-2-ylpropanamide?
N-(2-bromoethyl)-3-(3-methylphenoxy)-N-propan-2-ylpropanamide has a molecular weight of 328.25 g/mol, XLogP of 3.40, 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-(3-methylphenoxy)-N-propan-2-ylpropanamide is sourced from PubChem (CID 80666425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).