(4R)-N-ethyl-4-(triethoxymethyl)dodecan-1-amine

C21H45NO3 — CID 150711202

IUPAC(4R)-N-ethyl-4-(triethoxymethyl)dodecan-1-amine
SMILESCCCCCCCC[C@H](CCCNCC)C(OCC)(OCC)OCC
InChIInChI=1S/C21H45NO3/c1-6-11-12-13-14-15-17-20(18-16-19-22-7-2)21(23-8-3,24-9-4)25-10-5/h20,22H,6-19H2,1-5H3/t20-/m1/s1
InChIKeyJNXPZTZMHOPJEN-HXUWFJFHSA-N
MW359.60 g/mol
LogP5.51
Rot. Bonds19

About (4R)-N-ethyl-4-(triethoxymethyl)dodecan-1-amine

(4R)-N-ethyl-4-(triethoxymethyl)dodecan-1-amine (PubChem CID 150711202) has the molecular formula C21H45NO3 and a molecular weight of 359.60 g/mol. Its IUPAC name is (4R)-N-ethyl-4-(triethoxymethyl)dodecan-1-amine.

Molecular Properties

Compound Name(4R)-N-ethyl-4-(triethoxymethyl)dodecan-1-amine
PubChem CID150711202
Molecular FormulaC21H45NO3
Molecular Weight359.60 g/mol
Exact Mass359.34
IUPAC Name(4R)-N-ethyl-4-(triethoxymethyl)dodecan-1-amine
SMILESCCCCCCCC[C@H](CCCNCC)C(OCC)(OCC)OCC
InChIInChI=1S/C21H45NO3/c1-6-11-12-13-14-15-17-20(18-16-19-22-7-2)21(23-8-3,24-9-4)25-10-5/h20,22H,6-19H2,1-5H3/t20-/m1/s1
InChIKeyJNXPZTZMHOPJEN-HXUWFJFHSA-N
XLogP5.51
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.60
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(4R)-1-chloro-4-(triethoxymethyl)dodecane
CID 150029732
7-(triethoxymethyl)pentadecan-1-amine
CID 150888831
1,1-difluoro-4-(triethoxymethyl)dodecane
CID 150523131
N-benzyl-5-(triethoxymethyl)tridecan-1-amine
CID 151287548
isocyanic acid;4-(triethoxymethyl)dodecane
CID 172765955
1-propoxy-4-(triethoxymethyl)dodecane
CID 151853083
1-ethylperoxy-4-(triethoxymethyl)dodecane
CID 151956548
11-(triethoxymethyl)nonadec-1-ene
CID 150184812
N'-[4-(trimethoxymethyl)undecyl]ethane-1,2-diamine
CID 150981687
1-(ethylamino)decan-4-ol
CID 159715833
5-(butoxy-ethoxy-methoxymethyl)tridecane
CID 150034596
N'-[2-(1,1-diethoxyethyl)decyl]hexane-1,6-diamine
CID 150619896

Frequently Asked Questions

What is the IUPAC name of (4R)-N-ethyl-4-(triethoxymethyl)dodecan-1-amine?
The IUPAC name of (4R)-N-ethyl-4-(triethoxymethyl)dodecan-1-amine (CID 150711202) is (4R)-N-ethyl-4-(triethoxymethyl)dodecan-1-amine.
What is the SMILES notation for (4R)-N-ethyl-4-(triethoxymethyl)dodecan-1-amine?
The canonical SMILES for (4R)-N-ethyl-4-(triethoxymethyl)dodecan-1-amine is CCCCCCCC[C@H](CCCNCC)C(OCC)(OCC)OCC.
What is the InChIKey of (4R)-N-ethyl-4-(triethoxymethyl)dodecan-1-amine?
The InChIKey is JNXPZTZMHOPJEN-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H45NO3/c1-6-11-12-13-14-15-17-20(18-16-19-22-7-2)21(23-8-3,24-9-4)25-10-5/h20,22H,6-19H2,1-5H3/t20-/m1/s1.
What are the key properties of (4R)-N-ethyl-4-(triethoxymethyl)dodecan-1-amine?
(4R)-N-ethyl-4-(triethoxymethyl)dodecan-1-amine has a molecular weight of 359.60 g/mol, XLogP of 5.51, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-ethyl-4-(triethoxymethyl)dodecan-1-amine is sourced from PubChem (CID 150711202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).