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

C13H17BrClN — CID 107082869

IUPAC4-(bromomethyl)-2-chloro-N-(cyclobutylmethyl)-N-methylaniline
SMILESCN(CC1CCC1)c1ccc(CBr)cc1Cl
InChIInChI=1S/C13H17BrClN/c1-16(9-10-3-2-4-10)13-6-5-11(8-14)7-12(13)15/h5-7,10H,2-4,8-9H2,1H3
InChIKeyQPAROBDNXJUXSQ-UHFFFAOYSA-N
MW302.64 g/mol
LogP4.47
Rot. Bonds4

About 4-(bromomethyl)-2-chloro-N-(cyclobutylmethyl)-N-methylaniline

4-(bromomethyl)-2-chloro-N-(cyclobutylmethyl)-N-methylaniline (PubChem CID 107082869) has the molecular formula C13H17BrClN and a molecular weight of 302.64 g/mol. Its IUPAC name is 4-(bromomethyl)-2-chloro-N-(cyclobutylmethyl)-N-methylaniline.

Molecular Properties

Compound Name4-(bromomethyl)-2-chloro-N-(cyclobutylmethyl)-N-methylaniline
PubChem CID107082869
Molecular FormulaC13H17BrClN
Molecular Weight302.64 g/mol
Exact Mass301.02
IUPAC Name4-(bromomethyl)-2-chloro-N-(cyclobutylmethyl)-N-methylaniline
SMILESCN(CC1CCC1)c1ccc(CBr)cc1Cl
InChIInChI=1S/C13H17BrClN/c1-16(9-10-3-2-4-10)13-6-5-11(8-14)7-12(13)15/h5-7,10H,2-4,8-9H2,1H3
InChIKeyQPAROBDNXJUXSQ-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

4-(bromomethyl)-2-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]aniline
CID 107083773
2-chloro-N-(cyclopentylmethyl)-4-[(cyclopropylamino)methyl]-N-methylaniline
CID 81149052
4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-ethylaniline
CID 107083795
4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-propylaniline
CID 107081391
2-(bromomethyl)-5-chloro-N-(cyclobutylmethyl)-N-methylaniline
CID 107082881
2-chloro-N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
CID 81145002
4-(bromomethyl)-2-chloro-N-(2,2-dimethylpropyl)-N-methylaniline
CID 107082384
4-[(1R)-1-aminoethyl]-2-chloro-N-(cyclohexylmethyl)-N-methylaniline
CID 63532385
5-(bromomethyl)-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile
CID 114063599
4-(bromomethyl)-N,2-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 107083438
3-[4-(bromomethyl)-2-chloro-N-methylanilino]propanenitrile
CID 107079503
4-(bromomethyl)-2-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline
CID 107084497

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-chloro-N-(cyclobutylmethyl)-N-methylaniline?
The IUPAC name of 4-(bromomethyl)-2-chloro-N-(cyclobutylmethyl)-N-methylaniline (CID 107082869) is 4-(bromomethyl)-2-chloro-N-(cyclobutylmethyl)-N-methylaniline.
What is the SMILES notation for 4-(bromomethyl)-2-chloro-N-(cyclobutylmethyl)-N-methylaniline?
The canonical SMILES for 4-(bromomethyl)-2-chloro-N-(cyclobutylmethyl)-N-methylaniline is CN(CC1CCC1)c1ccc(CBr)cc1Cl.
What is the InChIKey of 4-(bromomethyl)-2-chloro-N-(cyclobutylmethyl)-N-methylaniline?
The InChIKey is QPAROBDNXJUXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClN/c1-16(9-10-3-2-4-10)13-6-5-11(8-14)7-12(13)15/h5-7,10H,2-4,8-9H2,1H3.
What are the key properties of 4-(bromomethyl)-2-chloro-N-(cyclobutylmethyl)-N-methylaniline?
4-(bromomethyl)-2-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 4-(bromomethyl)-2-chloro-N-(cyclobutylmethyl)-N-methylaniline is sourced from PubChem (CID 107082869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).