4-[4-(3-methylphenyl)piperazin-1-yl]-N-propan-2-ylbutan-1-amine

C18H31N3 — CID 60851356

IUPAC4-[4-(3-methylphenyl)piperazin-1-yl]-N-propan-2-ylbutan-1-amine
SMILESCc1cccc(N2CCN(CCCCNC(C)C)CC2)c1
InChIInChI=1S/C18H31N3/c1-16(2)19-9-4-5-10-20-11-13-21(14-12-20)18-8-6-7-17(3)15-18/h6-8,15-16,19H,4-5,9-14H2,1-3H3
InChIKeyODSGDNXCSFKECE-UHFFFAOYSA-N
MW289.47 g/mol
LogP2.90
Rot. Bonds7

About 4-[4-(3-methylphenyl)piperazin-1-yl]-N-propan-2-ylbutan-1-amine

4-[4-(3-methylphenyl)piperazin-1-yl]-N-propan-2-ylbutan-1-amine (PubChem CID 60851356) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is 4-[4-(3-methylphenyl)piperazin-1-yl]-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name4-[4-(3-methylphenyl)piperazin-1-yl]-N-propan-2-ylbutan-1-amine
PubChem CID60851356
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Name4-[4-(3-methylphenyl)piperazin-1-yl]-N-propan-2-ylbutan-1-amine
SMILESCc1cccc(N2CCN(CCCCNC(C)C)CC2)c1
InChIInChI=1S/C18H31N3/c1-16(2)19-9-4-5-10-20-11-13-21(14-12-20)18-8-6-7-17(3)15-18/h6-8,15-16,19H,4-5,9-14H2,1-3H3
InChIKeyODSGDNXCSFKECE-UHFFFAOYSA-N
XLogP2.90
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 52.90
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

4-[4-(4-chlorophenyl)piperazin-1-yl]-N-propan-2-ylbutan-1-amine
CID 60849420
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propane-1-sulfonamide
CID 60580865
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-3-phenylbutanamide
CID 42959856
N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]pentan-1-amine
CID 62573588
2,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 86981700
2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 75532336
1-(3-methylphenyl)-4-propylpiperazine
CID 44570658
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclobutanecarboxamide
CID 38440971
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110915187
N-[2-[4-(3-methoxyphenyl)piperazin-1-yl]ethyl]propan-2-amine
CID 60841668
2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 39306024
N-ethyl-1-[4-(3-methylphenyl)piperazin-1-yl]propan-2-amine
CID 55135742

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methylphenyl)piperazin-1-yl]-N-propan-2-ylbutan-1-amine?
The IUPAC name of 4-[4-(3-methylphenyl)piperazin-1-yl]-N-propan-2-ylbutan-1-amine (CID 60851356) is 4-[4-(3-methylphenyl)piperazin-1-yl]-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 4-[4-(3-methylphenyl)piperazin-1-yl]-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 4-[4-(3-methylphenyl)piperazin-1-yl]-N-propan-2-ylbutan-1-amine is Cc1cccc(N2CCN(CCCCNC(C)C)CC2)c1.
What is the InChIKey of 4-[4-(3-methylphenyl)piperazin-1-yl]-N-propan-2-ylbutan-1-amine?
The InChIKey is ODSGDNXCSFKECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3/c1-16(2)19-9-4-5-10-20-11-13-21(14-12-20)18-8-6-7-17(3)15-18/h6-8,15-16,19H,4-5,9-14H2,1-3H3.
What are the key properties of 4-[4-(3-methylphenyl)piperazin-1-yl]-N-propan-2-ylbutan-1-amine?
4-[4-(3-methylphenyl)piperazin-1-yl]-N-propan-2-ylbutan-1-amine has a molecular weight of 289.47 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methylphenyl)piperazin-1-yl]-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 60851356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).