2-bromo-5-[(4-propylpiperazin-1-yl)methyl]aniline

C14H22BrN3 — CID 115556962

IUPAC2-bromo-5-[(4-propylpiperazin-1-yl)methyl]aniline
SMILESCCCN1CCN(Cc2ccc(Br)c(N)c2)CC1
InChIInChI=1S/C14H22BrN3/c1-2-5-17-6-8-18(9-7-17)11-12-3-4-13(15)14(16)10-12/h3-4,10H,2,5-9,11,16H2,1H3
InChIKeyAUFWVOVRJYPYNL-UHFFFAOYSA-N
MW312.25 g/mol
LogP2.56
Rot. Bonds4

About 2-bromo-5-[(4-propylpiperazin-1-yl)methyl]aniline

2-bromo-5-[(4-propylpiperazin-1-yl)methyl]aniline (PubChem CID 115556962) has the molecular formula C14H22BrN3 and a molecular weight of 312.25 g/mol. Its IUPAC name is 2-bromo-5-[(4-propylpiperazin-1-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-[(4-propylpiperazin-1-yl)methyl]aniline
PubChem CID115556962
Molecular FormulaC14H22BrN3
Molecular Weight312.25 g/mol
Exact Mass311.10
IUPAC Name2-bromo-5-[(4-propylpiperazin-1-yl)methyl]aniline
SMILESCCCN1CCN(Cc2ccc(Br)c(N)c2)CC1
InChIInChI=1S/C14H22BrN3/c1-2-5-17-6-8-18(9-7-17)11-12-3-4-13(15)14(16)10-12/h3-4,10H,2,5-9,11,16H2,1H3
InChIKeyAUFWVOVRJYPYNL-UHFFFAOYSA-N
XLogP2.56
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-[(4-methylpiperidin-1-yl)methyl]aniline
CID 115556945
4-bromo-3-[(4-propylpiperazin-1-yl)methyl]aniline
CID 113281279
5-(8-azaspiro[4.5]decan-8-ylmethyl)-2-bromoaniline
CID 115557187
1-[(4-chlorophenyl)methyl]-4-propylpiperazine
CID 22196915
1-[(3-amino-4-bromophenyl)methyl]-N,N-diethylpyrrolidin-3-amine
CID 115557189
2-bromo-5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline
CID 103531057
1-[1-[(3-amino-4-bromophenyl)methyl]pyrrolidin-3-yl]ethanol
CID 112624535
2-bromo-5-[(2,2-dimethylmorpholin-4-yl)methyl]aniline
CID 115557043
2-[4-[(3,4-diaminophenyl)methyl]piperazin-1-yl]ethanol
CID 82183767
5-[(4-propylpiperazin-1-yl)methyl]-2,3-dihydro-1H-isoindole
CID 103997998
2-bromo-5-ethylaniline;hydrochloride
CID 126796901
5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-2-bromoaniline
CID 115557249

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(4-propylpiperazin-1-yl)methyl]aniline?
The IUPAC name of 2-bromo-5-[(4-propylpiperazin-1-yl)methyl]aniline (CID 115556962) is 2-bromo-5-[(4-propylpiperazin-1-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-5-[(4-propylpiperazin-1-yl)methyl]aniline?
The canonical SMILES for 2-bromo-5-[(4-propylpiperazin-1-yl)methyl]aniline is CCCN1CCN(Cc2ccc(Br)c(N)c2)CC1.
What is the InChIKey of 2-bromo-5-[(4-propylpiperazin-1-yl)methyl]aniline?
The InChIKey is AUFWVOVRJYPYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3/c1-2-5-17-6-8-18(9-7-17)11-12-3-4-13(15)14(16)10-12/h3-4,10H,2,5-9,11,16H2,1H3.
What are the key properties of 2-bromo-5-[(4-propylpiperazin-1-yl)methyl]aniline?
2-bromo-5-[(4-propylpiperazin-1-yl)methyl]aniline has a molecular weight of 312.25 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(4-propylpiperazin-1-yl)methyl]aniline is sourced from PubChem (CID 115556962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).