N-(3-butoxypropyl)-2-ethyl-N-(2-ethylhexyl)hexan-1-amine

C23H49NO — CID 90206596

IUPACN-(3-butoxypropyl)-2-ethyl-N-(2-ethylhexyl)hexan-1-amine
SMILESCCCCOCCCN(CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C23H49NO/c1-6-11-15-22(9-4)20-24(17-14-19-25-18-13-8-3)21-23(10-5)16-12-7-2/h22-23H,6-21H2,1-5H3
InChIKeySJCNXTUPSCVKHD-UHFFFAOYSA-N
MW355.65 g/mol
LogP6.93
Rot. Bonds19

About N-(3-butoxypropyl)-2-ethyl-N-(2-ethylhexyl)hexan-1-amine

N-(3-butoxypropyl)-2-ethyl-N-(2-ethylhexyl)hexan-1-amine (PubChem CID 90206596) has the molecular formula C23H49NO and a molecular weight of 355.65 g/mol. Its IUPAC name is N-(3-butoxypropyl)-2-ethyl-N-(2-ethylhexyl)hexan-1-amine.

Molecular Properties

Compound NameN-(3-butoxypropyl)-2-ethyl-N-(2-ethylhexyl)hexan-1-amine
PubChem CID90206596
Molecular FormulaC23H49NO
Molecular Weight355.65 g/mol
Exact Mass355.38
IUPAC NameN-(3-butoxypropyl)-2-ethyl-N-(2-ethylhexyl)hexan-1-amine
SMILESCCCCOCCCN(CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C23H49NO/c1-6-11-15-22(9-4)20-24(17-14-19-25-18-13-8-3)21-23(10-5)16-12-7-2/h22-23H,6-21H2,1-5H3
InChIKeySJCNXTUPSCVKHD-UHFFFAOYSA-N
XLogP6.93
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.65
LogP ≤ 56.93
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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Frequently Asked Questions

What is the IUPAC name of N-(3-butoxypropyl)-2-ethyl-N-(2-ethylhexyl)hexan-1-amine?
The IUPAC name of N-(3-butoxypropyl)-2-ethyl-N-(2-ethylhexyl)hexan-1-amine (CID 90206596) is N-(3-butoxypropyl)-2-ethyl-N-(2-ethylhexyl)hexan-1-amine.
What is the SMILES notation for N-(3-butoxypropyl)-2-ethyl-N-(2-ethylhexyl)hexan-1-amine?
The canonical SMILES for N-(3-butoxypropyl)-2-ethyl-N-(2-ethylhexyl)hexan-1-amine is CCCCOCCCN(CC(CC)CCCC)CC(CC)CCCC.
What is the InChIKey of N-(3-butoxypropyl)-2-ethyl-N-(2-ethylhexyl)hexan-1-amine?
The InChIKey is SJCNXTUPSCVKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H49NO/c1-6-11-15-22(9-4)20-24(17-14-19-25-18-13-8-3)21-23(10-5)16-12-7-2/h22-23H,6-21H2,1-5H3.
What are the key properties of N-(3-butoxypropyl)-2-ethyl-N-(2-ethylhexyl)hexan-1-amine?
N-(3-butoxypropyl)-2-ethyl-N-(2-ethylhexyl)hexan-1-amine has a molecular weight of 355.65 g/mol, XLogP of 6.93, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butoxypropyl)-2-ethyl-N-(2-ethylhexyl)hexan-1-amine is sourced from PubChem (CID 90206596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).