2-[3-bromo-2-(methoxymethyl)anilino]-N-prop-2-ynylpropanamide

C14H17BrN2O2 — CID 61168555

IUPAC2-[3-bromo-2-(methoxymethyl)anilino]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Nc1cccc(Br)c1COC
InChIInChI=1S/C14H17BrN2O2/c1-4-8-16-14(18)10(2)17-13-7-5-6-12(15)11(13)9-19-3/h1,5-7,10,17H,8-9H2,2-3H3,(H,16,18)
InChIKeyTYMYMGHWNZZTSP-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.15
Rot. Bonds6

About 2-[3-bromo-2-(methoxymethyl)anilino]-N-prop-2-ynylpropanamide

2-[3-bromo-2-(methoxymethyl)anilino]-N-prop-2-ynylpropanamide (PubChem CID 61168555) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 2-[3-bromo-2-(methoxymethyl)anilino]-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-[3-bromo-2-(methoxymethyl)anilino]-N-prop-2-ynylpropanamide
PubChem CID61168555
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name2-[3-bromo-2-(methoxymethyl)anilino]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Nc1cccc(Br)c1COC
InChIInChI=1S/C14H17BrN2O2/c1-4-8-16-14(18)10(2)17-13-7-5-6-12(15)11(13)9-19-3/h1,5-7,10,17H,8-9H2,2-3H3,(H,16,18)
InChIKeyTYMYMGHWNZZTSP-UHFFFAOYSA-N
XLogP2.15
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-bromo-2-(methoxymethyl)anilino]-N-cyclopentylpropanamide
CID 61165998
2-(3-chloro-2-methylanilino)-N-prop-2-ynylpropanamide
CID 43113423
2-(2-chloroanilino)-N-prop-2-ynylpropanamide
CID 43113364
2-(2,5-dibromoanilino)-N-prop-2-ynylpropanamide
CID 54955276
methyl 2-[3-bromo-2-(methoxymethyl)anilino]butanoate
CID 113292588
2-(2-chloro-3-methylanilino)-N-prop-2-ynylpropanamide
CID 114252029
2-anilino-N-prop-2-ynylpropanamide
CID 43112793
5-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,3-diol
CID 107706265
(2R)-2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]-4-methylpentanamide
CID 104903215
2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]-3-methoxypropanamide
CID 81089050
3-bromo-N-[1-(2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline
CID 63452786
2-[2-(difluoromethylsulfanyl)anilino]-N-prop-2-ynylpropanamide
CID 43116631

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-(methoxymethyl)anilino]-N-prop-2-ynylpropanamide?
The IUPAC name of 2-[3-bromo-2-(methoxymethyl)anilino]-N-prop-2-ynylpropanamide (CID 61168555) is 2-[3-bromo-2-(methoxymethyl)anilino]-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-[3-bromo-2-(methoxymethyl)anilino]-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-[3-bromo-2-(methoxymethyl)anilino]-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)Nc1cccc(Br)c1COC.
What is the InChIKey of 2-[3-bromo-2-(methoxymethyl)anilino]-N-prop-2-ynylpropanamide?
The InChIKey is TYMYMGHWNZZTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-4-8-16-14(18)10(2)17-13-7-5-6-12(15)11(13)9-19-3/h1,5-7,10,17H,8-9H2,2-3H3,(H,16,18).
What are the key properties of 2-[3-bromo-2-(methoxymethyl)anilino]-N-prop-2-ynylpropanamide?
2-[3-bromo-2-(methoxymethyl)anilino]-N-prop-2-ynylpropanamide has a molecular weight of 325.21 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-(methoxymethyl)anilino]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 61168555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).