N-[(2-tert-butyl-3-methylpentoxy)methyl]-2-(4-methylpiperazin-1-yl)ethanamine

C18H39N3O — CID 143855994

IUPACN-[(2-tert-butyl-3-methylpentoxy)methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCCC(C)C(COCNCCN1CCN(C)CC1)C(C)(C)C
InChIInChI=1S/C18H39N3O/c1-7-16(2)17(18(3,4)5)14-22-15-19-8-9-21-12-10-20(6)11-13-21/h16-17,19H,7-15H2,1-6H3
InChIKeyBIIXUVCWXDYFNQ-UHFFFAOYSA-N
MW313.53 g/mol
LogP2.51
Rot. Bonds9

About N-[(2-tert-butyl-3-methylpentoxy)methyl]-2-(4-methylpiperazin-1-yl)ethanamine

N-[(2-tert-butyl-3-methylpentoxy)methyl]-2-(4-methylpiperazin-1-yl)ethanamine (PubChem CID 143855994) has the molecular formula C18H39N3O and a molecular weight of 313.53 g/mol. Its IUPAC name is N-[(2-tert-butyl-3-methylpentoxy)methyl]-2-(4-methylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-tert-butyl-3-methylpentoxy)methyl]-2-(4-methylpiperazin-1-yl)ethanamine
PubChem CID143855994
Molecular FormulaC18H39N3O
Molecular Weight313.53 g/mol
Exact Mass313.31
IUPAC NameN-[(2-tert-butyl-3-methylpentoxy)methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCCC(C)C(COCNCCN1CCN(C)CC1)C(C)(C)C
InChIInChI=1S/C18H39N3O/c1-7-16(2)17(18(3,4)5)14-22-15-19-8-9-21-12-10-20(6)11-13-21/h16-17,19H,7-15H2,1-6H3
InChIKeyBIIXUVCWXDYFNQ-UHFFFAOYSA-N
XLogP2.51
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.53
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]butan-1-amine
CID 82888946
4-methoxy-4-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pentan-2-amine
CID 54861123
N-[2-(4-methylpiperazin-1-yl)ethyl]-3-propoxypropan-1-amine
CID 82944415
N-[2-(4-methylpiperazin-1-yl)ethyl]-4-propan-2-yloxybutan-1-amine
CID 106009782
3-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pentan-1-ol
CID 82889037
2-(4-methylpiperazin-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 82889118
2-methyl-3-[2-(4-methylpiperazin-1-yl)ethylamino]butan-2-ol
CID 65338096
N-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-3-ethoxypropan-1-amine
CID 62773502
N-(2-bromoethyl)-2-(4-methylpiperazin-1-yl)ethanamine
CID 46738419
N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]propan-1-amine
CID 61386658
N-[2-(4-methylpiperazin-1-yl)ethyl]propan-2-amine;molecular hydrogen
CID 171627808
ethane;N-methyl-N'-[2-(4-methylpiperazin-1-yl)ethyl]ethane-1,2-diamine
CID 171070522

Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyl-3-methylpentoxy)methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The IUPAC name of N-[(2-tert-butyl-3-methylpentoxy)methyl]-2-(4-methylpiperazin-1-yl)ethanamine (CID 143855994) is N-[(2-tert-butyl-3-methylpentoxy)methyl]-2-(4-methylpiperazin-1-yl)ethanamine.
What is the SMILES notation for N-[(2-tert-butyl-3-methylpentoxy)methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The canonical SMILES for N-[(2-tert-butyl-3-methylpentoxy)methyl]-2-(4-methylpiperazin-1-yl)ethanamine is CCC(C)C(COCNCCN1CCN(C)CC1)C(C)(C)C.
What is the InChIKey of N-[(2-tert-butyl-3-methylpentoxy)methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The InChIKey is BIIXUVCWXDYFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N3O/c1-7-16(2)17(18(3,4)5)14-22-15-19-8-9-21-12-10-20(6)11-13-21/h16-17,19H,7-15H2,1-6H3.
What are the key properties of N-[(2-tert-butyl-3-methylpentoxy)methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
N-[(2-tert-butyl-3-methylpentoxy)methyl]-2-(4-methylpiperazin-1-yl)ethanamine has a molecular weight of 313.53 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyl-3-methylpentoxy)methyl]-2-(4-methylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 143855994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).