4-bromo-3-[(2-propylpiperidin-1-yl)methyl]aniline

C15H23BrN2 — CID 83056021

IUPAC4-bromo-3-[(2-propylpiperidin-1-yl)methyl]aniline
SMILESCCCC1CCCCN1Cc1cc(N)ccc1Br
InChIInChI=1S/C15H23BrN2/c1-2-5-14-6-3-4-9-18(14)11-12-10-13(17)7-8-15(12)16/h7-8,10,14H,2-6,9,11,17H2,1H3
InChIKeyNKYTXBOPGHOOFY-UHFFFAOYSA-N
MW311.27 g/mol
LogP4.19
Rot. Bonds4

About 4-bromo-3-[(2-propylpiperidin-1-yl)methyl]aniline

4-bromo-3-[(2-propylpiperidin-1-yl)methyl]aniline (PubChem CID 83056021) has the molecular formula C15H23BrN2 and a molecular weight of 311.27 g/mol. Its IUPAC name is 4-bromo-3-[(2-propylpiperidin-1-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-3-[(2-propylpiperidin-1-yl)methyl]aniline
PubChem CID83056021
Molecular FormulaC15H23BrN2
Molecular Weight311.27 g/mol
Exact Mass310.10
IUPAC Name4-bromo-3-[(2-propylpiperidin-1-yl)methyl]aniline
SMILESCCCC1CCCCN1Cc1cc(N)ccc1Br
InChIInChI=1S/C15H23BrN2/c1-2-5-14-6-3-4-9-18(14)11-12-10-13(17)7-8-15(12)16/h7-8,10,14H,2-6,9,11,17H2,1H3
InChIKeyNKYTXBOPGHOOFY-UHFFFAOYSA-N
XLogP4.19
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-[(2-methylazepan-1-yl)methyl]aniline
CID 115297750
3-methoxy-4-[(2-propylpiperidin-1-yl)methyl]aniline
CID 107208527
2-[1-[(2-bromo-5-chlorophenyl)methyl]piperidin-2-yl]ethanamine
CID 66155674
2-bromo-6-[(2-propylpiperidin-1-yl)methyl]phenol
CID 83057106
4-[(2-ethylpiperidin-1-yl)methyl]-3-fluoroaniline
CID 64767866
[2-[(2-propylpiperidin-1-yl)methyl]phenyl]methanamine
CID 83053433
1-[(5-bromothiophen-2-yl)methyl]-2-propylpiperidine
CID 83062360
4-chloro-3-[(2-ethylpyrrolidin-1-yl)methyl]aniline
CID 60973735
(2S)-1-benzyl-2-propylpiperidine
CID 71407726
4-bromo-3-[(4-ethylpiperidin-1-yl)methyl]aniline
CID 113281299
[1-[(2-bromo-5-methoxyphenyl)methyl]azepan-2-yl]methanol
CID 116637167
4-bromo-3-[(4-propylpiperazin-1-yl)methyl]aniline
CID 113281279

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2-propylpiperidin-1-yl)methyl]aniline?
The IUPAC name of 4-bromo-3-[(2-propylpiperidin-1-yl)methyl]aniline (CID 83056021) is 4-bromo-3-[(2-propylpiperidin-1-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-3-[(2-propylpiperidin-1-yl)methyl]aniline?
The canonical SMILES for 4-bromo-3-[(2-propylpiperidin-1-yl)methyl]aniline is CCCC1CCCCN1Cc1cc(N)ccc1Br.
What is the InChIKey of 4-bromo-3-[(2-propylpiperidin-1-yl)methyl]aniline?
The InChIKey is NKYTXBOPGHOOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2/c1-2-5-14-6-3-4-9-18(14)11-12-10-13(17)7-8-15(12)16/h7-8,10,14H,2-6,9,11,17H2,1H3.
What are the key properties of 4-bromo-3-[(2-propylpiperidin-1-yl)methyl]aniline?
4-bromo-3-[(2-propylpiperidin-1-yl)methyl]aniline has a molecular weight of 311.27 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(2-propylpiperidin-1-yl)methyl]aniline is sourced from PubChem (CID 83056021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).