4-(bromomethyl)-N,2-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]aniline

C16H25BrN2 — CID 107083438

IUPAC4-(bromomethyl)-N,2-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]aniline
SMILESCc1cc(CBr)ccc1N(C)CC1CCN(C)CC1
InChIInChI=1S/C16H25BrN2/c1-13-10-15(11-17)4-5-16(13)19(3)12-14-6-8-18(2)9-7-14/h4-5,10,14H,6-9,11-12H2,1-3H3
InChIKeyACDOJGDGXZVMBF-UHFFFAOYSA-N
MW325.29 g/mol
LogP3.67
Rot. Bonds4

About 4-(bromomethyl)-N,2-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]aniline

4-(bromomethyl)-N,2-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]aniline (PubChem CID 107083438) has the molecular formula C16H25BrN2 and a molecular weight of 325.29 g/mol. Its IUPAC name is 4-(bromomethyl)-N,2-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-(bromomethyl)-N,2-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]aniline
PubChem CID107083438
Molecular FormulaC16H25BrN2
Molecular Weight325.29 g/mol
Exact Mass324.12
IUPAC Name4-(bromomethyl)-N,2-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]aniline
SMILESCc1cc(CBr)ccc1N(C)CC1CCN(C)CC1
InChIInChI=1S/C16H25BrN2/c1-13-10-15(11-17)4-5-16(13)19(3)12-14-6-8-18(2)9-7-14/h4-5,10,14H,6-9,11-12H2,1-3H3
InChIKeyACDOJGDGXZVMBF-UHFFFAOYSA-N
XLogP3.67
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(ethylaminomethyl)-N,2-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline
CID 63273977
4-(bromomethyl)-2-chloro-N-(cyclobutylmethyl)-N-methylaniline
CID 107082869
4-(bromomethyl)-N-cyclobutyl-N,2-dimethylaniline
CID 107085198
4-(bromomethyl)-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 107083191
[5-fluoro-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]methanol
CID 55175384
4-(bromomethyl)-N,3-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline
CID 107083460
4-(bromomethyl)-N-(1-cyclopropylethyl)-N,2-dimethylaniline
CID 107080392
3-chloro-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzaldehyde
CID 81145950
4-(2-aminobutyl)-N-(cyclobutylmethyl)-N,2-dimethylaniline
CID 63794503
5-(bromomethyl)-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile
CID 114063599
[3-fluoro-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]phenyl]methanol
CID 63273796
3-amino-N-methyl-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzamide
CID 82991957

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N,2-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]aniline?
The IUPAC name of 4-(bromomethyl)-N,2-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]aniline (CID 107083438) is 4-(bromomethyl)-N,2-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]aniline.
What is the SMILES notation for 4-(bromomethyl)-N,2-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]aniline?
The canonical SMILES for 4-(bromomethyl)-N,2-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]aniline is Cc1cc(CBr)ccc1N(C)CC1CCN(C)CC1.
What is the InChIKey of 4-(bromomethyl)-N,2-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]aniline?
The InChIKey is ACDOJGDGXZVMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2/c1-13-10-15(11-17)4-5-16(13)19(3)12-14-6-8-18(2)9-7-14/h4-5,10,14H,6-9,11-12H2,1-3H3.
What are the key properties of 4-(bromomethyl)-N,2-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]aniline?
4-(bromomethyl)-N,2-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]aniline has a molecular weight of 325.29 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N,2-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]aniline is sourced from PubChem (CID 107083438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).