N-(4-bromo-2-chlorophenyl)-3,3-dimethylpiperidin-4-amine

C13H18BrClN2 — CID 114235355

IUPACN-(4-bromo-2-chlorophenyl)-3,3-dimethylpiperidin-4-amine
SMILESCC1(C)CNCCC1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C13H18BrClN2/c1-13(2)8-16-6-5-12(13)17-11-4-3-9(14)7-10(11)15/h3-4,7,12,16-17H,5-6,8H2,1-2H3
InChIKeyTXTFCDWZTGQSMV-UHFFFAOYSA-N
MW317.66 g/mol
LogP3.90
Rot. Bonds2

About N-(4-bromo-2-chlorophenyl)-3,3-dimethylpiperidin-4-amine

N-(4-bromo-2-chlorophenyl)-3,3-dimethylpiperidin-4-amine (PubChem CID 114235355) has the molecular formula C13H18BrClN2 and a molecular weight of 317.66 g/mol. Its IUPAC name is N-(4-bromo-2-chlorophenyl)-3,3-dimethylpiperidin-4-amine.

Molecular Properties

Compound NameN-(4-bromo-2-chlorophenyl)-3,3-dimethylpiperidin-4-amine
PubChem CID114235355
Molecular FormulaC13H18BrClN2
Molecular Weight317.66 g/mol
Exact Mass316.03
IUPAC NameN-(4-bromo-2-chlorophenyl)-3,3-dimethylpiperidin-4-amine
SMILESCC1(C)CNCCC1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C13H18BrClN2/c1-13(2)8-16-6-5-12(13)17-11-4-3-9(14)7-10(11)15/h3-4,7,12,16-17H,5-6,8H2,1-2H3
InChIKeyTXTFCDWZTGQSMV-UHFFFAOYSA-N
XLogP3.90
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.66
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-chlorophenyl)-3,3-dimethylpiperidin-4-amine?
The IUPAC name of N-(4-bromo-2-chlorophenyl)-3,3-dimethylpiperidin-4-amine (CID 114235355) is N-(4-bromo-2-chlorophenyl)-3,3-dimethylpiperidin-4-amine.
What is the SMILES notation for N-(4-bromo-2-chlorophenyl)-3,3-dimethylpiperidin-4-amine?
The canonical SMILES for N-(4-bromo-2-chlorophenyl)-3,3-dimethylpiperidin-4-amine is CC1(C)CNCCC1Nc1ccc(Br)cc1Cl.
What is the InChIKey of N-(4-bromo-2-chlorophenyl)-3,3-dimethylpiperidin-4-amine?
The InChIKey is TXTFCDWZTGQSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2/c1-13(2)8-16-6-5-12(13)17-11-4-3-9(14)7-10(11)15/h3-4,7,12,16-17H,5-6,8H2,1-2H3.
What are the key properties of N-(4-bromo-2-chlorophenyl)-3,3-dimethylpiperidin-4-amine?
N-(4-bromo-2-chlorophenyl)-3,3-dimethylpiperidin-4-amine has a molecular weight of 317.66 g/mol, XLogP of 3.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-chlorophenyl)-3,3-dimethylpiperidin-4-amine is sourced from PubChem (CID 114235355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).