N-[[3-ethoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methylpropan-1-amine

C18H31N3O — CID 84749252

IUPACN-[[3-ethoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCCOc1cc(CNCC(C)C)ccc1N1CCN(C)CC1
InChIInChI=1S/C18H31N3O/c1-5-22-18-12-16(14-19-13-15(2)3)6-7-17(18)21-10-8-20(4)9-11-21/h6-7,12,15,19H,5,8-11,13-14H2,1-4H3
InChIKeyLLINYTYAGTWAAV-UHFFFAOYSA-N
MW305.47 g/mol
LogP2.58
Rot. Bonds7

About N-[[3-ethoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methylpropan-1-amine

N-[[3-ethoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 84749252) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is N-[[3-ethoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-ethoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID84749252
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC NameN-[[3-ethoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCCOc1cc(CNCC(C)C)ccc1N1CCN(C)CC1
InChIInChI=1S/C18H31N3O/c1-5-22-18-12-16(14-19-13-15(2)3)6-7-17(18)21-10-8-20(4)9-11-21/h6-7,12,15,19H,5,8-11,13-14H2,1-4H3
InChIKeyLLINYTYAGTWAAV-UHFFFAOYSA-N
XLogP2.58
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-ethoxy-4-morpholin-4-ylphenyl)methyl]-2-methylpropan-1-amine
CID 84749500
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 4717598
2-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propan-1-amine
CID 60776851
N-[(3-ethoxy-4-propoxyphenyl)methyl]-2-methylpropan-1-amine
CID 29227521
N-[[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine
CID 63059455
N-[(3-ethoxy-4-piperidin-1-ylphenyl)methyl]-2-methoxyethanamine
CID 84749663
N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]ethanamine
CID 84749782
1-[2-ethoxy-4-(propylaminomethyl)phenyl]piperidin-4-ol
CID 84749929
N-[[4-(2,2-difluoroethoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine
CID 63058247
N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]propan-2-amine
CID 84749780
N-[[4-(azepan-1-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine
CID 63061231
2-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 63059430

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-ethoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methylpropan-1-amine (CID 84749252) is N-[[3-ethoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-ethoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-ethoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methylpropan-1-amine is CCOc1cc(CNCC(C)C)ccc1N1CCN(C)CC1.
What is the InChIKey of N-[[3-ethoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is LLINYTYAGTWAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O/c1-5-22-18-12-16(14-19-13-15(2)3)6-7-17(18)21-10-8-20(4)9-11-21/h6-7,12,15,19H,5,8-11,13-14H2,1-4H3.
What are the key properties of N-[[3-ethoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methylpropan-1-amine?
N-[[3-ethoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 305.47 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 84749252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).