N-[(4-bromo-3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine

C16H26BrN3 — CID 66472783

IUPACN-[(4-bromo-3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
SMILESCc1cc(CNCCCN2CCN(C)CC2)ccc1Br
InChIInChI=1S/C16H26BrN3/c1-14-12-15(4-5-16(14)17)13-18-6-3-7-20-10-8-19(2)9-11-20/h4-5,12,18H,3,6-11,13H2,1-2H3
InChIKeyDBSDTPKFHMQXRS-UHFFFAOYSA-N
MW340.31 g/mol
LogP2.48
Rot. Bonds6

About N-[(4-bromo-3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine

N-[(4-bromo-3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine (PubChem CID 66472783) has the molecular formula C16H26BrN3 and a molecular weight of 340.31 g/mol. Its IUPAC name is N-[(4-bromo-3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
PubChem CID66472783
Molecular FormulaC16H26BrN3
Molecular Weight340.31 g/mol
Exact Mass339.13
IUPAC NameN-[(4-bromo-3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
SMILESCc1cc(CNCCCN2CCN(C)CC2)ccc1Br
InChIInChI=1S/C16H26BrN3/c1-14-12-15(4-5-16(14)17)13-18-6-3-7-20-10-8-19(2)9-11-20/h4-5,12,18H,3,6-11,13H2,1-2H3
InChIKeyDBSDTPKFHMQXRS-UHFFFAOYSA-N
XLogP2.48
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylpiperazin-1-yl)-N-[[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl]propan-1-amine
CID 24899289
N-[(3-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 28656848
N-[(4,5-dibromofuran-2-yl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 55032641
N-[[4-(difluoromethyl)phenyl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 115523506
4-bromo-3-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 82889277
N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115668237
N-[(3-bromo-4-chlorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 83235176
4-[(4-bromo-3-methylphenyl)methylamino]butanoic acid
CID 66475053
N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 119111921
N-[(3-methylfuran-2-yl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 115651689
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 119138412
N-[(6-methoxy-3-pyridinyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 114936342

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
The IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine (CID 66472783) is N-[(4-bromo-3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine.
What is the SMILES notation for N-[(4-bromo-3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
The canonical SMILES for N-[(4-bromo-3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine is Cc1cc(CNCCCN2CCN(C)CC2)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
The InChIKey is DBSDTPKFHMQXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3/c1-14-12-15(4-5-16(14)17)13-18-6-3-7-20-10-8-19(2)9-11-20/h4-5,12,18H,3,6-11,13H2,1-2H3.
What are the key properties of N-[(4-bromo-3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
N-[(4-bromo-3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine has a molecular weight of 340.31 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine is sourced from PubChem (CID 66472783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).