2-(bromomethyl)-5-chloro-N-(cyclobutylmethyl)-N-methylaniline

C13H17BrClN — CID 107082881

IUPAC2-(bromomethyl)-5-chloro-N-(cyclobutylmethyl)-N-methylaniline
SMILESCN(CC1CCC1)c1cc(Cl)ccc1CBr
InChIInChI=1S/C13H17BrClN/c1-16(9-10-3-2-4-10)13-7-12(15)6-5-11(13)8-14/h5-7,10H,2-4,8-9H2,1H3
InChIKeyQJWALULLUMALHV-UHFFFAOYSA-N
MW302.64 g/mol
LogP4.47
Rot. Bonds4

About 2-(bromomethyl)-5-chloro-N-(cyclobutylmethyl)-N-methylaniline

2-(bromomethyl)-5-chloro-N-(cyclobutylmethyl)-N-methylaniline (PubChem CID 107082881) has the molecular formula C13H17BrClN and a molecular weight of 302.64 g/mol. Its IUPAC name is 2-(bromomethyl)-5-chloro-N-(cyclobutylmethyl)-N-methylaniline.

Molecular Properties

Compound Name2-(bromomethyl)-5-chloro-N-(cyclobutylmethyl)-N-methylaniline
PubChem CID107082881
Molecular FormulaC13H17BrClN
Molecular Weight302.64 g/mol
Exact Mass301.02
IUPAC Name2-(bromomethyl)-5-chloro-N-(cyclobutylmethyl)-N-methylaniline
SMILESCN(CC1CCC1)c1cc(Cl)ccc1CBr
InChIInChI=1S/C13H17BrClN/c1-16(9-10-3-2-4-10)13-7-12(15)6-5-11(13)8-14/h5-7,10H,2-4,8-9H2,1H3
InChIKeyQJWALULLUMALHV-UHFFFAOYSA-N
XLogP4.47
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 ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(tert-butylamino)methyl]-5-chloro-N-(cyclopentylmethyl)-N-methylaniline
CID 114851335
2-(2-aminobutyl)-5-chloro-N-(cyclohexylmethyl)-N-methylaniline
CID 114861576
4-(bromomethyl)-2-chloro-N-(cyclobutylmethyl)-N-methylaniline
CID 107082869
[4-chloro-2-[methyl(oxan-4-ylmethyl)amino]phenyl]methanol
CID 114845647
2-(bromomethyl)-5-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-N-methylaniline
CID 107085407
5-chloro-N-methyl-2-(methylaminomethyl)-N-(oxan-3-ylmethyl)aniline
CID 114851430
2-(2-aminopropyl)-4-chloro-N-(cyclohexylmethyl)-N-methylaniline
CID 114861570
5-chloro-2-(chloromethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline
CID 114846672
4-chloro-2-[cyclopentylmethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 77002613
2-(bromomethyl)-5-chloro-N-ethyl-N-(oxolan-2-ylmethyl)aniline
CID 107081294
4-chloro-2-[methyl(oxan-4-ylmethyl)amino]benzaldehyde
CID 114844340
5-chloro-2-[(cyclopropylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 114848953

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-chloro-N-(cyclobutylmethyl)-N-methylaniline?
The IUPAC name of 2-(bromomethyl)-5-chloro-N-(cyclobutylmethyl)-N-methylaniline (CID 107082881) is 2-(bromomethyl)-5-chloro-N-(cyclobutylmethyl)-N-methylaniline.
What is the SMILES notation for 2-(bromomethyl)-5-chloro-N-(cyclobutylmethyl)-N-methylaniline?
The canonical SMILES for 2-(bromomethyl)-5-chloro-N-(cyclobutylmethyl)-N-methylaniline is CN(CC1CCC1)c1cc(Cl)ccc1CBr.
What is the InChIKey of 2-(bromomethyl)-5-chloro-N-(cyclobutylmethyl)-N-methylaniline?
The InChIKey is QJWALULLUMALHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClN/c1-16(9-10-3-2-4-10)13-7-12(15)6-5-11(13)8-14/h5-7,10H,2-4,8-9H2,1H3.
What are the key properties of 2-(bromomethyl)-5-chloro-N-(cyclobutylmethyl)-N-methylaniline?
2-(bromomethyl)-5-chloro-N-(cyclobutylmethyl)-N-methylaniline has a molecular weight of 302.64 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-chloro-N-(cyclobutylmethyl)-N-methylaniline is sourced from PubChem (CID 107082881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).