3-methyl-N-[2-(3-methylbutoxy)ethyl]-N-propylbutan-1-amine;2-methylpentane

C21H47NO — CID 178112735

IUPAC3-methyl-N-[2-(3-methylbutoxy)ethyl]-N-propylbutan-1-amine;2-methylpentane
SMILESCCCC(C)C.CCCN(CCOCCC(C)C)CCC(C)C
InChIInChI=1S/C15H33NO.C6H14/c1-6-9-16(10-7-14(2)3)11-13-17-12-8-15(4)5;1-4-5-6(2)3/h14-15H,6-13H2,1-5H3;6H,4-5H2,1-3H3
InChIKeyBZKKBXQELSPTQU-UHFFFAOYSA-N
MW329.61 g/mol
LogP6.25
Rot. Bonds13

About 3-methyl-N-[2-(3-methylbutoxy)ethyl]-N-propylbutan-1-amine;2-methylpentane

3-methyl-N-[2-(3-methylbutoxy)ethyl]-N-propylbutan-1-amine;2-methylpentane (PubChem CID 178112735) has the molecular formula C21H47NO and a molecular weight of 329.61 g/mol. Its IUPAC name is 3-methyl-N-[2-(3-methylbutoxy)ethyl]-N-propylbutan-1-amine;2-methylpentane.

Molecular Properties

Compound Name3-methyl-N-[2-(3-methylbutoxy)ethyl]-N-propylbutan-1-amine;2-methylpentane
PubChem CID178112735
Molecular FormulaC21H47NO
Molecular Weight329.61 g/mol
Exact Mass329.37
IUPAC Name3-methyl-N-[2-(3-methylbutoxy)ethyl]-N-propylbutan-1-amine;2-methylpentane
SMILESCCCC(C)C.CCCN(CCOCCC(C)C)CCC(C)C
InChIInChI=1S/C15H33NO.C6H14/c1-6-9-16(10-7-14(2)3)11-13-17-12-8-15(4)5;1-4-5-6(2)3/h14-15H,6-13H2,1-5H3;6H,4-5H2,1-3H3
InChIKeyBZKKBXQELSPTQU-UHFFFAOYSA-N
XLogP6.25
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.61
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]butan-1-amine
CID 63389719
N'-hydroxy-2-[2-(3-methylbutoxy)ethyl-propylamino]ethanimidamide
CID 76927622
N-ethyl-3-methyl-N-propylbutan-1-amine
CID 89085287
CID 164599838
CID 164599838
N-(2-fluoroethyl)-3-methyl-N-propylbutan-1-amine
CID 145053762
N-[2-[2-[1,3-bis[2-[bis(3-methylbutyl)amino]ethoxy]propan-2-yloxy]-3-[2-[bis(3-methylbutyl)amino]ethoxy]propoxy]ethyl]-3-methyl-N-(3-methylbutyl)butan-1-amine
CID 135274546
3-methyl-1-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane
CID 118631027
gallane;3-methyl-1-(3-methylbutoxy)butane
CID 174967258
ethane;2-methylpentane
CID 143713716
3-methyl-1-(3-methylbutoxy)butane;molecular iodine
CID 131712143
1-[2-(2-butoxyethoxy)ethoxy]-3-methylbutane
CID 88620736
2-[2,2-difluoroethyl-[2-(3-methylbutoxy)ethyl]amino]ethanol
CID 107484971

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(3-methylbutoxy)ethyl]-N-propylbutan-1-amine;2-methylpentane?
The IUPAC name of 3-methyl-N-[2-(3-methylbutoxy)ethyl]-N-propylbutan-1-amine;2-methylpentane (CID 178112735) is 3-methyl-N-[2-(3-methylbutoxy)ethyl]-N-propylbutan-1-amine;2-methylpentane.
What is the SMILES notation for 3-methyl-N-[2-(3-methylbutoxy)ethyl]-N-propylbutan-1-amine;2-methylpentane?
The canonical SMILES for 3-methyl-N-[2-(3-methylbutoxy)ethyl]-N-propylbutan-1-amine;2-methylpentane is CCCC(C)C.CCCN(CCOCCC(C)C)CCC(C)C.
What is the InChIKey of 3-methyl-N-[2-(3-methylbutoxy)ethyl]-N-propylbutan-1-amine;2-methylpentane?
The InChIKey is BZKKBXQELSPTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33NO.C6H14/c1-6-9-16(10-7-14(2)3)11-13-17-12-8-15(4)5;1-4-5-6(2)3/h14-15H,6-13H2,1-5H3;6H,4-5H2,1-3H3.
What are the key properties of 3-methyl-N-[2-(3-methylbutoxy)ethyl]-N-propylbutan-1-amine;2-methylpentane?
3-methyl-N-[2-(3-methylbutoxy)ethyl]-N-propylbutan-1-amine;2-methylpentane has a molecular weight of 329.61 g/mol, XLogP of 6.25, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(3-methylbutoxy)ethyl]-N-propylbutan-1-amine;2-methylpentane is sourced from PubChem (CID 178112735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).