N-benzyl-5-(triethoxymethyl)tridecan-1-amine

C27H49NO3 — CID 151287548

IUPACN-benzyl-5-(triethoxymethyl)tridecan-1-amine
SMILESCCCCCCCCC(CCCCNCc1ccccc1)C(OCC)(OCC)OCC
InChIInChI=1S/C27H49NO3/c1-5-9-10-11-12-16-21-26(27(29-6-2,30-7-3)31-8-4)22-17-18-23-28-24-25-19-14-13-15-20-25/h13-15,19-20,26,28H,5-12,16-18,21-24H2,1-4H3
InChIKeyNZSLUUUKVFDVEH-UHFFFAOYSA-N
MW435.69 g/mol
LogP7.08
Rot. Bonds21

About N-benzyl-5-(triethoxymethyl)tridecan-1-amine

N-benzyl-5-(triethoxymethyl)tridecan-1-amine (PubChem CID 151287548) has the molecular formula C27H49NO3 and a molecular weight of 435.69 g/mol. Its IUPAC name is N-benzyl-5-(triethoxymethyl)tridecan-1-amine.

Molecular Properties

Compound NameN-benzyl-5-(triethoxymethyl)tridecan-1-amine
PubChem CID151287548
Molecular FormulaC27H49NO3
Molecular Weight435.69 g/mol
Exact Mass435.37
IUPAC NameN-benzyl-5-(triethoxymethyl)tridecan-1-amine
SMILESCCCCCCCCC(CCCCNCc1ccccc1)C(OCC)(OCC)OCC
InChIInChI=1S/C27H49NO3/c1-5-9-10-11-12-16-21-26(27(29-6-2,30-7-3)31-8-4)22-17-18-23-28-24-25-19-14-13-15-20-25/h13-15,19-20,26,28H,5-12,16-18,21-24H2,1-4H3
InChIKeyNZSLUUUKVFDVEH-UHFFFAOYSA-N
XLogP7.08
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.69
LogP ≤ 57.08
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

N-benzyltridecan-1-amine;hydrochloride
CID 173249552
(4R)-N-ethyl-4-(triethoxymethyl)dodecan-1-amine
CID 150711202
N-[(4-phenylmethoxyphenyl)methyl]octan-1-amine;hydrochloride
CID 17331183
azane;N-benzylbutan-1-amine
CID 175388745
1-fluoro-3-[7-(triethoxymethyl)pentadecyl]benzene
CID 172751050
N-[(3-ethoxyphenyl)methyl]heptan-1-amine
CID 4717571
N-[4-(tripropoxymethyl)dodecyl]aniline
CID 151444668
(2,2-diethoxy-3-ethylundecyl)benzene
CID 151495394
N,N'-dibenzylhexane-1,6-diamine;dihydrobromide
CID 131880779
N-[(3-ethoxyphenyl)methyl]pentan-1-amine
CID 4717531
3-(trimethoxymethyl)decylbenzene
CID 151123781
N-(4-phenylbutyl)hexan-1-amine
CID 54151992

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(triethoxymethyl)tridecan-1-amine?
The IUPAC name of N-benzyl-5-(triethoxymethyl)tridecan-1-amine (CID 151287548) is N-benzyl-5-(triethoxymethyl)tridecan-1-amine.
What is the SMILES notation for N-benzyl-5-(triethoxymethyl)tridecan-1-amine?
The canonical SMILES for N-benzyl-5-(triethoxymethyl)tridecan-1-amine is CCCCCCCCC(CCCCNCc1ccccc1)C(OCC)(OCC)OCC.
What is the InChIKey of N-benzyl-5-(triethoxymethyl)tridecan-1-amine?
The InChIKey is NZSLUUUKVFDVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49NO3/c1-5-9-10-11-12-16-21-26(27(29-6-2,30-7-3)31-8-4)22-17-18-23-28-24-25-19-14-13-15-20-25/h13-15,19-20,26,28H,5-12,16-18,21-24H2,1-4H3.
What are the key properties of N-benzyl-5-(triethoxymethyl)tridecan-1-amine?
N-benzyl-5-(triethoxymethyl)tridecan-1-amine has a molecular weight of 435.69 g/mol, XLogP of 7.08, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(triethoxymethyl)tridecan-1-amine is sourced from PubChem (CID 151287548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).