3-bromo-N-(cyclopropylmethyl)-4-methyl-N-prop-2-ynylbenzamide

C15H16BrNO — CID 113330065

IUPAC3-bromo-N-(cyclopropylmethyl)-4-methyl-N-prop-2-ynylbenzamide
SMILESC#CCN(CC1CC1)C(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C15H16BrNO/c1-3-8-17(10-12-5-6-12)15(18)13-7-4-11(2)14(16)9-13/h1,4,7,9,12H,5-6,8,10H2,2H3
InChIKeyALFIRZOOJDOABC-UHFFFAOYSA-N
MW306.20 g/mol
LogP3.24
Rot. Bonds4

About 3-bromo-N-(cyclopropylmethyl)-4-methyl-N-prop-2-ynylbenzamide

3-bromo-N-(cyclopropylmethyl)-4-methyl-N-prop-2-ynylbenzamide (PubChem CID 113330065) has the molecular formula C15H16BrNO and a molecular weight of 306.20 g/mol. Its IUPAC name is 3-bromo-N-(cyclopropylmethyl)-4-methyl-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(cyclopropylmethyl)-4-methyl-N-prop-2-ynylbenzamide
PubChem CID113330065
Molecular FormulaC15H16BrNO
Molecular Weight306.20 g/mol
Exact Mass305.04
IUPAC Name3-bromo-N-(cyclopropylmethyl)-4-methyl-N-prop-2-ynylbenzamide
SMILESC#CCN(CC1CC1)C(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C15H16BrNO/c1-3-8-17(10-12-5-6-12)15(18)13-7-4-11(2)14(16)9-13/h1,4,7,9,12H,5-6,8,10H2,2H3
InChIKeyALFIRZOOJDOABC-UHFFFAOYSA-N
XLogP3.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclopropylmethyl)-3,5-dimethyl-N-prop-2-ynylbenzamide
CID 115532487
N-(cyclopropylmethyl)-2,5-dimethyl-N-prop-2-ynylbenzamide
CID 115532676
4-chloro-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide
CID 115532633
N-(cyclopropylmethyl)-N-prop-2-ynyl-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103999288
N-(cyclopropylmethyl)-3-fluoro-4-methoxy-N-prop-2-ynylbenzamide
CID 115532616
N-(cyclopropylmethyl)-4-ethoxy-N-prop-2-ynylbenzamide
CID 113330071
3-bromo-N,N-bis(cyanomethyl)-4-methylbenzamide
CID 79462556
3-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylbenzamide
CID 79466192
N-(cyclopropylmethyl)-N-prop-2-ynylthiophene-3-carboxamide
CID 115532695
4-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-2-sulfanylbenzamide
CID 107033416
2-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-(trifluoromethyl)benzamide
CID 115532545
N-(cyclopropylmethyl)-6-methyl-N-prop-2-ynylpyridine-2-carboxamide
CID 115532611

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(cyclopropylmethyl)-4-methyl-N-prop-2-ynylbenzamide?
The IUPAC name of 3-bromo-N-(cyclopropylmethyl)-4-methyl-N-prop-2-ynylbenzamide (CID 113330065) is 3-bromo-N-(cyclopropylmethyl)-4-methyl-N-prop-2-ynylbenzamide.
What is the SMILES notation for 3-bromo-N-(cyclopropylmethyl)-4-methyl-N-prop-2-ynylbenzamide?
The canonical SMILES for 3-bromo-N-(cyclopropylmethyl)-4-methyl-N-prop-2-ynylbenzamide is C#CCN(CC1CC1)C(=O)c1ccc(C)c(Br)c1.
What is the InChIKey of 3-bromo-N-(cyclopropylmethyl)-4-methyl-N-prop-2-ynylbenzamide?
The InChIKey is ALFIRZOOJDOABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO/c1-3-8-17(10-12-5-6-12)15(18)13-7-4-11(2)14(16)9-13/h1,4,7,9,12H,5-6,8,10H2,2H3.
What are the key properties of 3-bromo-N-(cyclopropylmethyl)-4-methyl-N-prop-2-ynylbenzamide?
3-bromo-N-(cyclopropylmethyl)-4-methyl-N-prop-2-ynylbenzamide has a molecular weight of 306.20 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(cyclopropylmethyl)-4-methyl-N-prop-2-ynylbenzamide is sourced from PubChem (CID 113330065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).