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

C15H22BrN3 — CID 79713383

IUPAC5-bromo-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline
SMILESNc1cc(Br)ccc1CN1CCN(CC2CC2)CC1
InChIInChI=1S/C15H22BrN3/c16-14-4-3-13(15(17)9-14)11-19-7-5-18(6-8-19)10-12-1-2-12/h3-4,9,12H,1-2,5-8,10-11,17H2
InChIKeyVLFMKGNLXWQOPZ-UHFFFAOYSA-N
MW324.27 g/mol
LogP2.56
Rot. Bonds4

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

5-bromo-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline (PubChem CID 79713383) has the molecular formula C15H22BrN3 and a molecular weight of 324.27 g/mol. Its IUPAC name is 5-bromo-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline
PubChem CID79713383
Molecular FormulaC15H22BrN3
Molecular Weight324.27 g/mol
Exact Mass323.10
IUPAC Name5-bromo-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline
SMILESNc1cc(Br)ccc1CN1CCN(CC2CC2)CC1
InChIInChI=1S/C15H22BrN3/c16-14-4-3-13(15(17)9-14)11-19-7-5-18(6-8-19)10-12-1-2-12/h3-4,9,12H,1-2,5-8,10-11,17H2
InChIKeyVLFMKGNLXWQOPZ-UHFFFAOYSA-N
XLogP2.56
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
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

5-bromo-2-[(4-ethylazepan-1-yl)methyl]aniline
CID 79713595
1-[4-[(2-amino-4-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 114380449
5-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylaniline
CID 61116799
5-bromo-2-(cyclopropylmethyl)aniline
CID 105483648
4-chloro-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline
CID 79582865
5-bromo-2-(1,4-oxazepan-4-ylmethyl)aniline
CID 79712420
4-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylaniline
CID 61114909
5-bromo-2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]aniline
CID 113417884
1-[(2-amino-4-bromophenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 114380391
5-bromo-2-[[3-(methoxymethyl)piperidin-1-yl]methyl]aniline
CID 106586019
1-[(2-amino-4-bromophenyl)methyl]piperidine-3-carboxamide
CID 114380375
5-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]benzonitrile
CID 112694683

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline?
The IUPAC name of 5-bromo-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline (CID 79713383) is 5-bromo-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline.
What is the SMILES notation for 5-bromo-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline?
The canonical SMILES for 5-bromo-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline is Nc1cc(Br)ccc1CN1CCN(CC2CC2)CC1.
What is the InChIKey of 5-bromo-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline?
The InChIKey is VLFMKGNLXWQOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3/c16-14-4-3-13(15(17)9-14)11-19-7-5-18(6-8-19)10-12-1-2-12/h3-4,9,12H,1-2,5-8,10-11,17H2.
What are the key properties of 5-bromo-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline?
5-bromo-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline has a molecular weight of 324.27 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 5-bromo-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline is sourced from PubChem (CID 79713383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).