N-[2-(4-methylphenyl)ethyl]-2-piperazin-1-ylpropan-1-amine

C16H27N3 — CID 115255755

IUPACN-[2-(4-methylphenyl)ethyl]-2-piperazin-1-ylpropan-1-amine
SMILESCc1ccc(CCNCC(C)N2CCNCC2)cc1
InChIInChI=1S/C16H27N3/c1-14-3-5-16(6-4-14)7-8-18-13-15(2)19-11-9-17-10-12-19/h3-6,15,17-18H,7-13H2,1-2H3
InChIKeyITUVMPMXTYPLOX-UHFFFAOYSA-N
MW261.41 g/mol
LogP1.42
Rot. Bonds6

About N-[2-(4-methylphenyl)ethyl]-2-piperazin-1-ylpropan-1-amine

N-[2-(4-methylphenyl)ethyl]-2-piperazin-1-ylpropan-1-amine (PubChem CID 115255755) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)ethyl]-2-piperazin-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)ethyl]-2-piperazin-1-ylpropan-1-amine
PubChem CID115255755
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC NameN-[2-(4-methylphenyl)ethyl]-2-piperazin-1-ylpropan-1-amine
SMILESCc1ccc(CCNCC(C)N2CCNCC2)cc1
InChIInChI=1S/C16H27N3/c1-14-3-5-16(6-4-14)7-8-18-13-15(2)19-11-9-17-10-12-19/h3-6,15,17-18H,7-13H2,1-2H3
InChIKeyITUVMPMXTYPLOX-UHFFFAOYSA-N
XLogP1.42
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-piperazin-1-yl-N-(2-pyridin-4-ylethyl)propan-1-amine
CID 115255769
N-[2-(3-fluorophenyl)ethyl]-2-piperazin-1-ylpropan-1-amine
CID 115255765
N-[2-(3-methylthiophen-2-yl)ethyl]-2-piperazin-1-ylpropan-1-amine
CID 115255779
N-[2-(5-methylfuran-2-yl)ethyl]-2-piperazin-1-ylpropan-1-amine
CID 115255770
N-[2-(5-bromothiophen-2-yl)ethyl]-2-piperazin-1-ylpropan-1-amine
CID 115255758
N-[2-(4-chlorophenyl)ethyl]-2-pyrrolidin-1-ylpropan-1-amine
CID 57374009
2-methyl-N-[2-(4-methylphenyl)ethyl]propan-1-amine
CID 60983758
3-piperazin-1-yl-N-[2-(1H-pyrrol-3-yl)ethyl]butan-1-amine
CID 115255519
1-[4-(4-propylphenyl)butan-2-yl]piperazine
CID 116931952
N-[2-(3,4-dichlorophenyl)ethyl]-2-pyrrolidin-1-ylpropan-1-amine
CID 91346922
N-[(4-methylphenyl)methyl]-2-(4-methylpiperidin-1-yl)propan-1-amine
CID 18804081
N-[2-(4-methylphenyl)ethyl]piperazine-1-carboxamide
CID 82086575

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)ethyl]-2-piperazin-1-ylpropan-1-amine?
The IUPAC name of N-[2-(4-methylphenyl)ethyl]-2-piperazin-1-ylpropan-1-amine (CID 115255755) is N-[2-(4-methylphenyl)ethyl]-2-piperazin-1-ylpropan-1-amine.
What is the SMILES notation for N-[2-(4-methylphenyl)ethyl]-2-piperazin-1-ylpropan-1-amine?
The canonical SMILES for N-[2-(4-methylphenyl)ethyl]-2-piperazin-1-ylpropan-1-amine is Cc1ccc(CCNCC(C)N2CCNCC2)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)ethyl]-2-piperazin-1-ylpropan-1-amine?
The InChIKey is ITUVMPMXTYPLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-14-3-5-16(6-4-14)7-8-18-13-15(2)19-11-9-17-10-12-19/h3-6,15,17-18H,7-13H2,1-2H3.
What are the key properties of N-[2-(4-methylphenyl)ethyl]-2-piperazin-1-ylpropan-1-amine?
N-[2-(4-methylphenyl)ethyl]-2-piperazin-1-ylpropan-1-amine has a molecular weight of 261.41 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)ethyl]-2-piperazin-1-ylpropan-1-amine is sourced from PubChem (CID 115255755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).