2-dodecyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]tetradecan-1-amine

C38H79NO2 — CID 123403048

IUPAC2-dodecyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]tetradecan-1-amine
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)CNCCCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C38H79NO2/c1-8-10-12-14-16-18-20-22-24-26-29-36(30-27-25-23-21-19-17-15-13-11-9-2)35-39-33-28-31-38(5,6)41-34-32-37(3,4)40-7/h36,39H,8-35H2,1-7H3
InChIKeyRFMCKFRHNKOQSV-UHFFFAOYSA-N
MW582.06 g/mol
LogP12.20
Rot. Bonds33

About 2-dodecyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]tetradecan-1-amine

2-dodecyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]tetradecan-1-amine (PubChem CID 123403048) has the molecular formula C38H79NO2 and a molecular weight of 582.06 g/mol. Its IUPAC name is 2-dodecyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]tetradecan-1-amine.

Molecular Properties

Compound Name2-dodecyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]tetradecan-1-amine
PubChem CID123403048
Molecular FormulaC38H79NO2
Molecular Weight582.06 g/mol
Exact Mass581.61
IUPAC Name2-dodecyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]tetradecan-1-amine
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)CNCCCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C38H79NO2/c1-8-10-12-14-16-18-20-22-24-26-29-36(30-27-25-23-21-19-17-15-13-11-9-2)35-39-33-28-31-38(5,6)41-34-32-37(3,4)40-7/h36,39H,8-35H2,1-7H3
InChIKeyRFMCKFRHNKOQSV-UHFFFAOYSA-N
XLogP12.20
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.06
LogP ≤ 512.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-dodecyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]tetradecan-1-amine?
The IUPAC name of 2-dodecyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]tetradecan-1-amine (CID 123403048) is 2-dodecyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]tetradecan-1-amine.
What is the SMILES notation for 2-dodecyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]tetradecan-1-amine?
The canonical SMILES for 2-dodecyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]tetradecan-1-amine is CCCCCCCCCCCCC(CCCCCCCCCCCC)CNCCCC(C)(C)OCCC(C)(C)OC.
What is the InChIKey of 2-dodecyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]tetradecan-1-amine?
The InChIKey is RFMCKFRHNKOQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H79NO2/c1-8-10-12-14-16-18-20-22-24-26-29-36(30-27-25-23-21-19-17-15-13-11-9-2)35-39-33-28-31-38(5,6)41-34-32-37(3,4)40-7/h36,39H,8-35H2,1-7H3.
What are the key properties of 2-dodecyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]tetradecan-1-amine?
2-dodecyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]tetradecan-1-amine has a molecular weight of 582.06 g/mol, XLogP of 12.20, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]tetradecan-1-amine is sourced from PubChem (CID 123403048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).