5-bromo-2-[[cyclopropylmethyl(propyl)amino]methyl]aniline

C14H21BrN2 — CID 79712980

IUPAC5-bromo-2-[[cyclopropylmethyl(propyl)amino]methyl]aniline
SMILESCCCN(Cc1ccc(Br)cc1N)CC1CC1
InChIInChI=1S/C14H21BrN2/c1-2-7-17(9-11-3-4-11)10-12-5-6-13(15)8-14(12)16/h5-6,8,11H,2-4,7,9-10,16H2,1H3
InChIKeyIJZHGUHXFGUWJS-UHFFFAOYSA-N
MW297.24 g/mol
LogP3.65
Rot. Bonds6

About 5-bromo-2-[[cyclopropylmethyl(propyl)amino]methyl]aniline

5-bromo-2-[[cyclopropylmethyl(propyl)amino]methyl]aniline (PubChem CID 79712980) has the molecular formula C14H21BrN2 and a molecular weight of 297.24 g/mol. Its IUPAC name is 5-bromo-2-[[cyclopropylmethyl(propyl)amino]methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[[cyclopropylmethyl(propyl)amino]methyl]aniline
PubChem CID79712980
Molecular FormulaC14H21BrN2
Molecular Weight297.24 g/mol
Exact Mass296.09
IUPAC Name5-bromo-2-[[cyclopropylmethyl(propyl)amino]methyl]aniline
SMILESCCCN(Cc1ccc(Br)cc1N)CC1CC1
InChIInChI=1S/C14H21BrN2/c1-2-7-17(9-11-3-4-11)10-12-5-6-13(15)8-14(12)16/h5-6,8,11H,2-4,7,9-10,16H2,1H3
InChIKeyIJZHGUHXFGUWJS-UHFFFAOYSA-N
XLogP3.65
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[cyclopropylmethyl(propyl)amino]methyl]aniline?
The IUPAC name of 5-bromo-2-[[cyclopropylmethyl(propyl)amino]methyl]aniline (CID 79712980) is 5-bromo-2-[[cyclopropylmethyl(propyl)amino]methyl]aniline.
What is the SMILES notation for 5-bromo-2-[[cyclopropylmethyl(propyl)amino]methyl]aniline?
The canonical SMILES for 5-bromo-2-[[cyclopropylmethyl(propyl)amino]methyl]aniline is CCCN(Cc1ccc(Br)cc1N)CC1CC1.
What is the InChIKey of 5-bromo-2-[[cyclopropylmethyl(propyl)amino]methyl]aniline?
The InChIKey is IJZHGUHXFGUWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2/c1-2-7-17(9-11-3-4-11)10-12-5-6-13(15)8-14(12)16/h5-6,8,11H,2-4,7,9-10,16H2,1H3.
What are the key properties of 5-bromo-2-[[cyclopropylmethyl(propyl)amino]methyl]aniline?
5-bromo-2-[[cyclopropylmethyl(propyl)amino]methyl]aniline has a molecular weight of 297.24 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[cyclopropylmethyl(propyl)amino]methyl]aniline is sourced from PubChem (CID 79712980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).