5-bromo-2-(chloromethyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]aniline

C13H17BrClN — CID 63865534

IUPAC5-bromo-2-(chloromethyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]aniline
SMILESCC1CC1CN(C)c1cc(Br)ccc1CCl
InChIInChI=1S/C13H17BrClN/c1-9-5-11(9)8-16(2)13-6-12(14)4-3-10(13)7-15/h3-4,6,9,11H,5,7-8H2,1-2H3
InChIKeyOATLFXHAVHWIBS-UHFFFAOYSA-N
MW302.64 g/mol
LogP4.28
Rot. Bonds4

About 5-bromo-2-(chloromethyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]aniline

5-bromo-2-(chloromethyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]aniline (PubChem CID 63865534) has the molecular formula C13H17BrClN and a molecular weight of 302.64 g/mol. Its IUPAC name is 5-bromo-2-(chloromethyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-(chloromethyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]aniline
PubChem CID63865534
Molecular FormulaC13H17BrClN
Molecular Weight302.64 g/mol
Exact Mass301.02
IUPAC Name5-bromo-2-(chloromethyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]aniline
SMILESCC1CC1CN(C)c1cc(Br)ccc1CCl
InChIInChI=1S/C13H17BrClN/c1-9-5-11(9)8-16(2)13-6-12(14)4-3-10(13)7-15/h3-4,6,9,11H,5,7-8H2,1-2H3
InChIKeyOATLFXHAVHWIBS-UHFFFAOYSA-N
XLogP4.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.64
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(chloromethyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]aniline?
The IUPAC name of 5-bromo-2-(chloromethyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]aniline (CID 63865534) is 5-bromo-2-(chloromethyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]aniline.
What is the SMILES notation for 5-bromo-2-(chloromethyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]aniline?
The canonical SMILES for 5-bromo-2-(chloromethyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]aniline is CC1CC1CN(C)c1cc(Br)ccc1CCl.
What is the InChIKey of 5-bromo-2-(chloromethyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]aniline?
The InChIKey is OATLFXHAVHWIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClN/c1-9-5-11(9)8-16(2)13-6-12(14)4-3-10(13)7-15/h3-4,6,9,11H,5,7-8H2,1-2H3.
What are the key properties of 5-bromo-2-(chloromethyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]aniline?
5-bromo-2-(chloromethyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]aniline has a molecular weight of 302.64 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(chloromethyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]aniline is sourced from PubChem (CID 63865534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).