N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-tetradecyltetradecan-1-amine

C40H83NO2 — CID 167283849

IUPACN-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-tetradecyltetradecan-1-amine
SMILESCCCCCCCCCCCCCCN(CCCCCCCCCCCCCC)CCCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C40H83NO2/c1-8-10-12-14-16-18-20-22-24-26-28-30-35-41(36-31-29-27-25-23-21-19-17-15-13-11-9-2)37-32-33-40(5,6)43-38-34-39(3,4)42-7/h8-38H2,1-7H3
InChIKeyNQCCWRFIQHHAQQ-UHFFFAOYSA-N
MW610.11 g/mol
LogP13.08
Rot. Bonds35

About N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-tetradecyltetradecan-1-amine

N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-tetradecyltetradecan-1-amine (PubChem CID 167283849) has the molecular formula C40H83NO2 and a molecular weight of 610.11 g/mol. Its IUPAC name is N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-tetradecyltetradecan-1-amine.

Molecular Properties

Compound NameN-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-tetradecyltetradecan-1-amine
PubChem CID167283849
Molecular FormulaC40H83NO2
Molecular Weight610.11 g/mol
Exact Mass609.64
IUPAC NameN-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-tetradecyltetradecan-1-amine
SMILESCCCCCCCCCCCCCCN(CCCCCCCCCCCCCC)CCCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C40H83NO2/c1-8-10-12-14-16-18-20-22-24-26-28-30-35-41(36-31-29-27-25-23-21-19-17-15-13-11-9-2)37-32-33-40(5,6)43-38-34-39(3,4)42-7/h8-38H2,1-7H3
InChIKeyNQCCWRFIQHHAQQ-UHFFFAOYSA-N
XLogP13.08
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.11
LogP ≤ 513.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-dodecoxy-2-methyltetradecane
CID 158074564
4-(3-methoxy-3-methylbutoxy)-4-methylpentan-1-ol
CID 170009716
N'-butyl-N'-(3-methoxy-3-methylbutyl)ethane-1,2-diamine
CID 103034042
chloromethane;N,N-dioctyloctan-1-amine
CID 87084732
N,N-dipentyltridecan-1-amine
CID 139723521
N,N-dipentylpentadecan-1-amine
CID 139722952
N,N-didodecyltridecan-1-amine
CID 87212898
N,N-dioctyloctan-1-amine
CID 14227
N,N-dihexyloctan-1-amine
CID 21418080
N-docosyl-N-icosyldocosan-1-amine
CID 23464225
N,N-dipentylhexadecan-1-amine
CID 139723811
N,N,N',N'-tetra(undecyl)pentane-1,5-diamine
CID 152635971

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-tetradecyltetradecan-1-amine?
The IUPAC name of N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-tetradecyltetradecan-1-amine (CID 167283849) is N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-tetradecyltetradecan-1-amine.
What is the SMILES notation for N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-tetradecyltetradecan-1-amine?
The canonical SMILES for N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-tetradecyltetradecan-1-amine is CCCCCCCCCCCCCCN(CCCCCCCCCCCCCC)CCCC(C)(C)OCCC(C)(C)OC.
What is the InChIKey of N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-tetradecyltetradecan-1-amine?
The InChIKey is NQCCWRFIQHHAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H83NO2/c1-8-10-12-14-16-18-20-22-24-26-28-30-35-41(36-31-29-27-25-23-21-19-17-15-13-11-9-2)37-32-33-40(5,6)43-38-34-39(3,4)42-7/h8-38H2,1-7H3.
What are the key properties of N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-tetradecyltetradecan-1-amine?
N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-tetradecyltetradecan-1-amine has a molecular weight of 610.11 g/mol, XLogP of 13.08, 35 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-tetradecyltetradecan-1-amine is sourced from PubChem (CID 167283849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).