N-(1-bromo-3-methylbutan-2-yl)-2-(3-chlorophenoxy)propanamide

C14H19BrClNO2 — CID 114316058

IUPACN-(1-bromo-3-methylbutan-2-yl)-2-(3-chlorophenoxy)propanamide
SMILESCC(Oc1cccc(Cl)c1)C(=O)NC(CBr)C(C)C
InChIInChI=1S/C14H19BrClNO2/c1-9(2)13(8-15)17-14(18)10(3)19-12-6-4-5-11(16)7-12/h4-7,9-10,13H,8H2,1-3H3,(H,17,18)
InChIKeyKCYIUBRMKICMHS-UHFFFAOYSA-N
MW348.67 g/mol
LogP3.64
Rot. Bonds6

About N-(1-bromo-3-methylbutan-2-yl)-2-(3-chlorophenoxy)propanamide

N-(1-bromo-3-methylbutan-2-yl)-2-(3-chlorophenoxy)propanamide (PubChem CID 114316058) has the molecular formula C14H19BrClNO2 and a molecular weight of 348.67 g/mol. Its IUPAC name is N-(1-bromo-3-methylbutan-2-yl)-2-(3-chlorophenoxy)propanamide.

Molecular Properties

Compound NameN-(1-bromo-3-methylbutan-2-yl)-2-(3-chlorophenoxy)propanamide
PubChem CID114316058
Molecular FormulaC14H19BrClNO2
Molecular Weight348.67 g/mol
Exact Mass347.03
IUPAC NameN-(1-bromo-3-methylbutan-2-yl)-2-(3-chlorophenoxy)propanamide
SMILESCC(Oc1cccc(Cl)c1)C(=O)NC(CBr)C(C)C
InChIInChI=1S/C14H19BrClNO2/c1-9(2)13(8-15)17-14(18)10(3)19-12-6-4-5-11(16)7-12/h4-7,9-10,13H,8H2,1-3H3,(H,17,18)
InChIKeyKCYIUBRMKICMHS-UHFFFAOYSA-N
XLogP3.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.67
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chlorophenoxy)-N-(3-methylbutan-2-yl)propanamide
CID 78780294
(2S)-2-(3-chlorophenoxy)-N-pentan-3-ylpropanamide
CID 94087042
(2R)-2-(3-chlorophenoxy)-N-[2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]ethyl]propanamide
CID 2165550
N-[(2S)-1-aminopropan-2-yl]-2-(3-chlorophenoxy)propanamide
CID 120505567
N-(4-bromo-1-methoxybutan-2-yl)-2-(3-chlorophenoxy)propanamide
CID 106156353
2-(3-chlorophenoxy)-N-(1-cyano-2-methylpropyl)propanamide
CID 63931472
ethyl 2-[2-(3-chlorophenoxy)propanoylamino]propanoate
CID 47368061
2-(3-chlorophenoxy)propanehydrazide
CID 2832641
2-(3-chlorophenoxy)-N-heptan-2-ylpropanamide
CID 4097223
(2R)-2-(3-chlorophenoxy)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 2169959
(2S)-2-(3-chlorophenoxy)-N-[(2R)-heptan-2-yl]propanamide
CID 40537766
(2S)-2-(3-chlorophenoxy)-N-(2-methylpropyl)propanamide
CID 966270

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methylbutan-2-yl)-2-(3-chlorophenoxy)propanamide?
The IUPAC name of N-(1-bromo-3-methylbutan-2-yl)-2-(3-chlorophenoxy)propanamide (CID 114316058) is N-(1-bromo-3-methylbutan-2-yl)-2-(3-chlorophenoxy)propanamide.
What is the SMILES notation for N-(1-bromo-3-methylbutan-2-yl)-2-(3-chlorophenoxy)propanamide?
The canonical SMILES for N-(1-bromo-3-methylbutan-2-yl)-2-(3-chlorophenoxy)propanamide is CC(Oc1cccc(Cl)c1)C(=O)NC(CBr)C(C)C.
What is the InChIKey of N-(1-bromo-3-methylbutan-2-yl)-2-(3-chlorophenoxy)propanamide?
The InChIKey is KCYIUBRMKICMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO2/c1-9(2)13(8-15)17-14(18)10(3)19-12-6-4-5-11(16)7-12/h4-7,9-10,13H,8H2,1-3H3,(H,17,18).
What are the key properties of N-(1-bromo-3-methylbutan-2-yl)-2-(3-chlorophenoxy)propanamide?
N-(1-bromo-3-methylbutan-2-yl)-2-(3-chlorophenoxy)propanamide has a molecular weight of 348.67 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methylbutan-2-yl)-2-(3-chlorophenoxy)propanamide is sourced from PubChem (CID 114316058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).