4-(1,1-diethoxyethyl)-N-ethyl-2-methyldodecan-4-amine

C21H45NO2 — CID 150398949

IUPAC4-(1,1-diethoxyethyl)-N-ethyl-2-methyldodecan-4-amine
SMILESCCCCCCCCC(CC(C)C)(NCC)C(C)(OCC)OCC
InChIInChI=1S/C21H45NO2/c1-8-12-13-14-15-16-17-21(22-9-2,18-19(5)6)20(7,23-10-3)24-11-4/h19,22H,8-18H2,1-7H3
InChIKeyHDIOMUQLVIBALX-UHFFFAOYSA-N
MW343.60 g/mol
LogP5.92
Rot. Bonds16

About 4-(1,1-diethoxyethyl)-N-ethyl-2-methyldodecan-4-amine

4-(1,1-diethoxyethyl)-N-ethyl-2-methyldodecan-4-amine (PubChem CID 150398949) has the molecular formula C21H45NO2 and a molecular weight of 343.60 g/mol. Its IUPAC name is 4-(1,1-diethoxyethyl)-N-ethyl-2-methyldodecan-4-amine.

Molecular Properties

Compound Name4-(1,1-diethoxyethyl)-N-ethyl-2-methyldodecan-4-amine
PubChem CID150398949
Molecular FormulaC21H45NO2
Molecular Weight343.60 g/mol
Exact Mass343.35
IUPAC Name4-(1,1-diethoxyethyl)-N-ethyl-2-methyldodecan-4-amine
SMILESCCCCCCCCC(CC(C)C)(NCC)C(C)(OCC)OCC
InChIInChI=1S/C21H45NO2/c1-8-12-13-14-15-16-17-21(22-9-2,18-19(5)6)20(7,23-10-3)24-11-4/h19,22H,8-18H2,1-7H3
InChIKeyHDIOMUQLVIBALX-UHFFFAOYSA-N
XLogP5.92
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.60
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-(2,4-dimethyloctadecan-4-yloxy)-2,4-dimethyloctadecane
CID 87666384
2-ethoxy-2-methylundecane
CID 150956805
pentacontane;2,2,4-trimethylpentane
CID 174882537
N-ethyl-4,4-dimethyltetradecan-2-amine
CID 64718292
N-ethyl-4,4-dimethyldodecan-2-amine
CID 64717862
N-ethyl-7-methyltetradecan-7-amine
CID 593697
2,2-diethoxynonane
CID 89439020
N-ethyl-2-methyloctan-2-amine
CID 123477104
4-ethyl-2,4-dimethylundecane
CID 22481197
ruthenium;1,1,1-triethoxydecane
CID 157324278
4,4-diiodo-2-methyltridecane
CID 150045572
4,4-dibromo-2-methyltridecane
CID 150687022

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-diethoxyethyl)-N-ethyl-2-methyldodecan-4-amine?
The IUPAC name of 4-(1,1-diethoxyethyl)-N-ethyl-2-methyldodecan-4-amine (CID 150398949) is 4-(1,1-diethoxyethyl)-N-ethyl-2-methyldodecan-4-amine.
What is the SMILES notation for 4-(1,1-diethoxyethyl)-N-ethyl-2-methyldodecan-4-amine?
The canonical SMILES for 4-(1,1-diethoxyethyl)-N-ethyl-2-methyldodecan-4-amine is CCCCCCCCC(CC(C)C)(NCC)C(C)(OCC)OCC.
What is the InChIKey of 4-(1,1-diethoxyethyl)-N-ethyl-2-methyldodecan-4-amine?
The InChIKey is HDIOMUQLVIBALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45NO2/c1-8-12-13-14-15-16-17-21(22-9-2,18-19(5)6)20(7,23-10-3)24-11-4/h19,22H,8-18H2,1-7H3.
What are the key properties of 4-(1,1-diethoxyethyl)-N-ethyl-2-methyldodecan-4-amine?
4-(1,1-diethoxyethyl)-N-ethyl-2-methyldodecan-4-amine has a molecular weight of 343.60 g/mol, XLogP of 5.92, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-diethoxyethyl)-N-ethyl-2-methyldodecan-4-amine is sourced from PubChem (CID 150398949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).