3-bromo-N-[2-(cyclopropylamino)ethyl]-4-methoxybenzamide

C13H17BrN2O2 — CID 62662939

IUPAC3-bromo-N-[2-(cyclopropylamino)ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCNC2CC2)cc1Br
InChIInChI=1S/C13H17BrN2O2/c1-18-12-5-2-9(8-11(12)14)13(17)16-7-6-15-10-3-4-10/h2,5,8,10,15H,3-4,6-7H2,1H3,(H,16,17)
InChIKeyDMMUNLXDXKERRY-UHFFFAOYSA-N
MW313.19 g/mol
LogP1.94
Rot. Bonds6

About 3-bromo-N-[2-(cyclopropylamino)ethyl]-4-methoxybenzamide

3-bromo-N-[2-(cyclopropylamino)ethyl]-4-methoxybenzamide (PubChem CID 62662939) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 3-bromo-N-[2-(cyclopropylamino)ethyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(cyclopropylamino)ethyl]-4-methoxybenzamide
PubChem CID62662939
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name3-bromo-N-[2-(cyclopropylamino)ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCNC2CC2)cc1Br
InChIInChI=1S/C13H17BrN2O2/c1-18-12-5-2-9(8-11(12)14)13(17)16-7-6-15-10-3-4-10/h2,5,8,10,15H,3-4,6-7H2,1H3,(H,16,17)
InChIKeyDMMUNLXDXKERRY-UHFFFAOYSA-N
XLogP1.94
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[2-[(3-bromo-4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
CID 5120217
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CID 5214532
3-bromo-N-(3-bromopropyl)-4-methoxybenzamide
CID 61033584
3-bromo-N-ethyl-4-methoxybenzamide
CID 51200283
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CID 119619542
3-bromo-4-methoxy-N-[2-(oxolan-3-yl)ethyl]benzamide
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N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-propan-2-yloxybenzamide;hydrochloride
CID 119620952
N-[2-(cycloheptylamino)ethyl]-4-methoxy-3-nitrobenzamide
CID 119620943
3-bromo-N-[(3-hydroxycyclopentyl)methyl]-4-methoxybenzamide
CID 103280557
3-bromo-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-methoxybenzamide
CID 47029235
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CID 113429210

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(cyclopropylamino)ethyl]-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-[2-(cyclopropylamino)ethyl]-4-methoxybenzamide (CID 62662939) is 3-bromo-N-[2-(cyclopropylamino)ethyl]-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-[2-(cyclopropylamino)ethyl]-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-[2-(cyclopropylamino)ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCNC2CC2)cc1Br.
What is the InChIKey of 3-bromo-N-[2-(cyclopropylamino)ethyl]-4-methoxybenzamide?
The InChIKey is DMMUNLXDXKERRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-18-12-5-2-9(8-11(12)14)13(17)16-7-6-15-10-3-4-10/h2,5,8,10,15H,3-4,6-7H2,1H3,(H,16,17).
What are the key properties of 3-bromo-N-[2-(cyclopropylamino)ethyl]-4-methoxybenzamide?
3-bromo-N-[2-(cyclopropylamino)ethyl]-4-methoxybenzamide has a molecular weight of 313.19 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(cyclopropylamino)ethyl]-4-methoxybenzamide is sourced from PubChem (CID 62662939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).