N-[[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine

C18H31N3 — CID 63059455

IUPACN-[[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine
SMILESCCN1CCN(c2ccc(CNCC(C)C)cc2C)CC1
InChIInChI=1S/C18H31N3/c1-5-20-8-10-21(11-9-20)18-7-6-17(12-16(18)4)14-19-13-15(2)3/h6-7,12,15,19H,5,8-11,13-14H2,1-4H3
InChIKeySQLKPIKMPWPJNW-UHFFFAOYSA-N
MW289.47 g/mol
LogP2.88
Rot. Bonds6

About N-[[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine

N-[[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine (PubChem CID 63059455) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is N-[[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine
PubChem CID63059455
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC NameN-[[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine
SMILESCCN1CCN(c2ccc(CNCC(C)C)cc2C)CC1
InChIInChI=1S/C18H31N3/c1-5-20-8-10-21(11-9-20)18-7-6-17(12-16(18)4)14-19-13-15(2)3/h6-7,12,15,19H,5,8-11,13-14H2,1-4H3
InChIKeySQLKPIKMPWPJNW-UHFFFAOYSA-N
XLogP2.88
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine (CID 63059455) is N-[[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine is CCN1CCN(c2ccc(CNCC(C)C)cc2C)CC1.
What is the InChIKey of N-[[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is SQLKPIKMPWPJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3/c1-5-20-8-10-21(11-9-20)18-7-6-17(12-16(18)4)14-19-13-15(2)3/h6-7,12,15,19H,5,8-11,13-14H2,1-4H3.
What are the key properties of N-[[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine?
N-[[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 289.47 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63059455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).