2-bromo-N-[3-(cyclopropylamino)propyl]-3-methylbenzamide

C14H19BrN2O — CID 107983057

IUPAC2-bromo-N-[3-(cyclopropylamino)propyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCCNC2CC2)c1Br
InChIInChI=1S/C14H19BrN2O/c1-10-4-2-5-12(13(10)15)14(18)17-9-3-8-16-11-6-7-11/h2,4-5,11,16H,3,6-9H2,1H3,(H,17,18)
InChIKeyHDXIYQAXWAIAQZ-UHFFFAOYSA-N
MW311.22 g/mol
LogP2.63
Rot. Bonds6

About 2-bromo-N-[3-(cyclopropylamino)propyl]-3-methylbenzamide

2-bromo-N-[3-(cyclopropylamino)propyl]-3-methylbenzamide (PubChem CID 107983057) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 2-bromo-N-[3-(cyclopropylamino)propyl]-3-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[3-(cyclopropylamino)propyl]-3-methylbenzamide
PubChem CID107983057
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name2-bromo-N-[3-(cyclopropylamino)propyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCCNC2CC2)c1Br
InChIInChI=1S/C14H19BrN2O/c1-10-4-2-5-12(13(10)15)14(18)17-9-3-8-16-11-6-7-11/h2,4-5,11,16H,3,6-9H2,1H3,(H,17,18)
InChIKeyHDXIYQAXWAIAQZ-UHFFFAOYSA-N
XLogP2.63
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclopropylamino)ethyl]-2-methylbenzamide
CID 62663478
2-bromo-N-(2-cyclobutylethyl)-3-methylbenzamide
CID 103855320
2-bromo-N-[3-(2-methoxyethoxy)propyl]-3-methylbenzamide
CID 103852955
2-bromo-3-methyl-N-[4-(methylamino)cyclohexyl]benzamide
CID 107983181
N-[3-(cyclopropylamino)propyl]-2-iodobenzamide
CID 43596355
2-bromo-3-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
CID 103854604
N-[3-(cyclopropylamino)propyl]-2,6-difluoro-3-methylbenzamide
CID 82816392
2-bromo-3-methyl-N-[2-(propylamino)ethyl]benzamide
CID 107983088
2-bromo-N-(2-cyclopropylpropyl)-3-methylbenzamide
CID 103853537
5-bromo-2-chloro-N-[3-(cyclopropylamino)propyl]benzamide
CID 43596539
2-bromo-N-(2-bromo-2-cyclopropylethyl)-3-methylbenzamide
CID 107983998
N-[(5Z)-5-amino-5-hydroxyiminopentyl]-2-bromo-3-methylbenzamide
CID 107983695

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(cyclopropylamino)propyl]-3-methylbenzamide?
The IUPAC name of 2-bromo-N-[3-(cyclopropylamino)propyl]-3-methylbenzamide (CID 107983057) is 2-bromo-N-[3-(cyclopropylamino)propyl]-3-methylbenzamide.
What is the SMILES notation for 2-bromo-N-[3-(cyclopropylamino)propyl]-3-methylbenzamide?
The canonical SMILES for 2-bromo-N-[3-(cyclopropylamino)propyl]-3-methylbenzamide is Cc1cccc(C(=O)NCCCNC2CC2)c1Br.
What is the InChIKey of 2-bromo-N-[3-(cyclopropylamino)propyl]-3-methylbenzamide?
The InChIKey is HDXIYQAXWAIAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-10-4-2-5-12(13(10)15)14(18)17-9-3-8-16-11-6-7-11/h2,4-5,11,16H,3,6-9H2,1H3,(H,17,18).
What are the key properties of 2-bromo-N-[3-(cyclopropylamino)propyl]-3-methylbenzamide?
2-bromo-N-[3-(cyclopropylamino)propyl]-3-methylbenzamide has a molecular weight of 311.22 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(cyclopropylamino)propyl]-3-methylbenzamide is sourced from PubChem (CID 107983057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).