N-(2-bromoethyl)-2-(4-chlorophenoxy)-N-pentan-3-ylacetamide

C15H21BrClNO2 — CID 80670803

IUPACN-(2-bromoethyl)-2-(4-chlorophenoxy)-N-pentan-3-ylacetamide
SMILESCCC(CC)N(CCBr)C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C15H21BrClNO2/c1-3-13(4-2)18(10-9-16)15(19)11-20-14-7-5-12(17)6-8-14/h5-8,13H,3-4,9-11H2,1-2H3
InChIKeyMXZORTVOKREICK-UHFFFAOYSA-N
MW362.70 g/mol
LogP4.13
Rot. Bonds8

About N-(2-bromoethyl)-2-(4-chlorophenoxy)-N-pentan-3-ylacetamide

N-(2-bromoethyl)-2-(4-chlorophenoxy)-N-pentan-3-ylacetamide (PubChem CID 80670803) has the molecular formula C15H21BrClNO2 and a molecular weight of 362.70 g/mol. Its IUPAC name is N-(2-bromoethyl)-2-(4-chlorophenoxy)-N-pentan-3-ylacetamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-2-(4-chlorophenoxy)-N-pentan-3-ylacetamide
PubChem CID80670803
Molecular FormulaC15H21BrClNO2
Molecular Weight362.70 g/mol
Exact Mass361.04
IUPAC NameN-(2-bromoethyl)-2-(4-chlorophenoxy)-N-pentan-3-ylacetamide
SMILESCCC(CC)N(CCBr)C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C15H21BrClNO2/c1-3-13(4-2)18(10-9-16)15(19)11-20-14-7-5-12(17)6-8-14/h5-8,13H,3-4,9-11H2,1-2H3
InChIKeyMXZORTVOKREICK-UHFFFAOYSA-N
XLogP4.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.70
LogP ≤ 54.13
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

2-[[2-(4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide
CID 132663458
2-[[2-(4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132667182
(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100704621
(2R)-2-[benzyl-[2-(4-chlorophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100640525
2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132671217
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 100735357
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 100688005
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]butanamide
CID 132711731
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100677330
2-(4-chlorophenoxy)-N-propan-2-ylacetohydrazide
CID 68818842
(2S)-2-[[2-(4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100612422
2-[[2-(4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132614500

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-2-(4-chlorophenoxy)-N-pentan-3-ylacetamide?
The IUPAC name of N-(2-bromoethyl)-2-(4-chlorophenoxy)-N-pentan-3-ylacetamide (CID 80670803) is N-(2-bromoethyl)-2-(4-chlorophenoxy)-N-pentan-3-ylacetamide.
What is the SMILES notation for N-(2-bromoethyl)-2-(4-chlorophenoxy)-N-pentan-3-ylacetamide?
The canonical SMILES for N-(2-bromoethyl)-2-(4-chlorophenoxy)-N-pentan-3-ylacetamide is CCC(CC)N(CCBr)C(=O)COc1ccc(Cl)cc1.
What is the InChIKey of N-(2-bromoethyl)-2-(4-chlorophenoxy)-N-pentan-3-ylacetamide?
The InChIKey is MXZORTVOKREICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNO2/c1-3-13(4-2)18(10-9-16)15(19)11-20-14-7-5-12(17)6-8-14/h5-8,13H,3-4,9-11H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-2-(4-chlorophenoxy)-N-pentan-3-ylacetamide?
N-(2-bromoethyl)-2-(4-chlorophenoxy)-N-pentan-3-ylacetamide has a molecular weight of 362.70 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2-(4-chlorophenoxy)-N-pentan-3-ylacetamide is sourced from PubChem (CID 80670803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).