4-bromo-2-chloro-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline

C16H24BrClN2 — CID 43308799

IUPAC4-bromo-2-chloro-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline
SMILESCCCN1CCCC(C(C)Nc2ccc(Br)cc2Cl)C1
InChIInChI=1S/C16H24BrClN2/c1-3-8-20-9-4-5-13(11-20)12(2)19-16-7-6-14(17)10-15(16)18/h6-7,10,12-13,19H,3-5,8-9,11H2,1-2H3
InChIKeyBHDZSNNHNDSDHS-UHFFFAOYSA-N
MW359.74 g/mol
LogP5.02
Rot. Bonds5

About 4-bromo-2-chloro-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline

4-bromo-2-chloro-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline (PubChem CID 43308799) has the molecular formula C16H24BrClN2 and a molecular weight of 359.74 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline.

Molecular Properties

Compound Name4-bromo-2-chloro-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline
PubChem CID43308799
Molecular FormulaC16H24BrClN2
Molecular Weight359.74 g/mol
Exact Mass358.08
IUPAC Name4-bromo-2-chloro-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline
SMILESCCCN1CCCC(C(C)Nc2ccc(Br)cc2Cl)C1
InChIInChI=1S/C16H24BrClN2/c1-3-8-20-9-4-5-13(11-20)12(2)19-16-7-6-14(17)10-15(16)18/h6-7,10,12-13,19H,3-5,8-9,11H2,1-2H3
InChIKeyBHDZSNNHNDSDHS-UHFFFAOYSA-N
XLogP5.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.74
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline?
The IUPAC name of 4-bromo-2-chloro-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline (CID 43308799) is 4-bromo-2-chloro-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline.
What is the SMILES notation for 4-bromo-2-chloro-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline?
The canonical SMILES for 4-bromo-2-chloro-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline is CCCN1CCCC(C(C)Nc2ccc(Br)cc2Cl)C1.
What is the InChIKey of 4-bromo-2-chloro-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline?
The InChIKey is BHDZSNNHNDSDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrClN2/c1-3-8-20-9-4-5-13(11-20)12(2)19-16-7-6-14(17)10-15(16)18/h6-7,10,12-13,19H,3-5,8-9,11H2,1-2H3.
What are the key properties of 4-bromo-2-chloro-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline?
4-bromo-2-chloro-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline has a molecular weight of 359.74 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline is sourced from PubChem (CID 43308799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).