3-amino-5-bromo-2-methyl-N-propyl-N-prop-2-ynylbenzamide

C14H17BrN2O — CID 114011377

IUPAC3-amino-5-bromo-2-methyl-N-propyl-N-prop-2-ynylbenzamide
SMILESC#CCN(CCC)C(=O)c1cc(Br)cc(N)c1C
InChIInChI=1S/C14H17BrN2O/c1-4-6-17(7-5-2)14(18)12-8-11(15)9-13(16)10(12)3/h1,8-9H,5-7,16H2,2-3H3
InChIKeyBXCLUUCBFUMJMT-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.83
Rot. Bonds4

About 3-amino-5-bromo-2-methyl-N-propyl-N-prop-2-ynylbenzamide

3-amino-5-bromo-2-methyl-N-propyl-N-prop-2-ynylbenzamide (PubChem CID 114011377) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 3-amino-5-bromo-2-methyl-N-propyl-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name3-amino-5-bromo-2-methyl-N-propyl-N-prop-2-ynylbenzamide
PubChem CID114011377
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name3-amino-5-bromo-2-methyl-N-propyl-N-prop-2-ynylbenzamide
SMILESC#CCN(CCC)C(=O)c1cc(Br)cc(N)c1C
InChIInChI=1S/C14H17BrN2O/c1-4-6-17(7-5-2)14(18)12-8-11(15)9-13(16)10(12)3/h1,8-9H,5-7,16H2,2-3H3
InChIKeyBXCLUUCBFUMJMT-UHFFFAOYSA-N
XLogP2.83
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-bromo-N,2-dimethyl-N-prop-2-ynylbenzamide
CID 107873004
ethyl 2-[(3-amino-5-bromo-2-methylbenzoyl)-propylamino]acetate
CID 107872593
3-amino-5-bromo-N,2-dimethyl-N-propylbenzamide
CID 107872178
3-amino-5-bromo-N-butyl-N-(2-hydroxyethyl)-2-methylbenzamide
CID 107872372
3-amino-5-bromo-N-ethyl-2-methyl-N-(2-methylprop-2-enyl)benzamide
CID 107872322
2-bromo-N-propyl-N-prop-2-ynylbenzamide
CID 78971034
2-methyl-N-propyl-N-prop-2-ynylbenzamide
CID 78970596
2,3-dimethyl-N-propyl-N-prop-2-ynylbenzamide
CID 78971123
2,4-difluoro-5-methyl-N-propyl-N-prop-2-ynylbenzamide
CID 112696480
4-fluoro-2-methyl-N-propyl-N-prop-2-ynylbenzamide
CID 112702540
2-bromo-N-propyl-N-prop-2-ynylpyridine-3-carboxamide
CID 103754870
3-amino-5-bromo-N-[3-(diethylamino)-3-oxopropyl]-2-methylbenzamide
CID 107872306

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-2-methyl-N-propyl-N-prop-2-ynylbenzamide?
The IUPAC name of 3-amino-5-bromo-2-methyl-N-propyl-N-prop-2-ynylbenzamide (CID 114011377) is 3-amino-5-bromo-2-methyl-N-propyl-N-prop-2-ynylbenzamide.
What is the SMILES notation for 3-amino-5-bromo-2-methyl-N-propyl-N-prop-2-ynylbenzamide?
The canonical SMILES for 3-amino-5-bromo-2-methyl-N-propyl-N-prop-2-ynylbenzamide is C#CCN(CCC)C(=O)c1cc(Br)cc(N)c1C.
What is the InChIKey of 3-amino-5-bromo-2-methyl-N-propyl-N-prop-2-ynylbenzamide?
The InChIKey is BXCLUUCBFUMJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-4-6-17(7-5-2)14(18)12-8-11(15)9-13(16)10(12)3/h1,8-9H,5-7,16H2,2-3H3.
What are the key properties of 3-amino-5-bromo-2-methyl-N-propyl-N-prop-2-ynylbenzamide?
3-amino-5-bromo-2-methyl-N-propyl-N-prop-2-ynylbenzamide has a molecular weight of 309.21 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-2-methyl-N-propyl-N-prop-2-ynylbenzamide is sourced from PubChem (CID 114011377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).