N-[(2,4-dioctoxyphenyl)methyl]butan-1-amine

C27H49NO2 — CID 54804875

IUPACN-[(2,4-dioctoxyphenyl)methyl]butan-1-amine
SMILESCCCCCCCCOc1ccc(CNCCCC)c(OCCCCCCCC)c1
InChIInChI=1S/C27H49NO2/c1-4-7-10-12-14-16-21-29-26-19-18-25(24-28-20-9-6-3)27(23-26)30-22-17-15-13-11-8-5-2/h18-19,23,28H,4-17,20-22,24H2,1-3H3
InChIKeyKETVNJVOOXPNHM-UHFFFAOYSA-N
MW419.69 g/mol
LogP8.05
Rot. Bonds21

About N-[(2,4-dioctoxyphenyl)methyl]butan-1-amine

N-[(2,4-dioctoxyphenyl)methyl]butan-1-amine (PubChem CID 54804875) has the molecular formula C27H49NO2 and a molecular weight of 419.69 g/mol. Its IUPAC name is N-[(2,4-dioctoxyphenyl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-[(2,4-dioctoxyphenyl)methyl]butan-1-amine
PubChem CID54804875
Molecular FormulaC27H49NO2
Molecular Weight419.69 g/mol
Exact Mass419.38
IUPAC NameN-[(2,4-dioctoxyphenyl)methyl]butan-1-amine
SMILESCCCCCCCCOc1ccc(CNCCCC)c(OCCCCCCCC)c1
InChIInChI=1S/C27H49NO2/c1-4-7-10-12-14-16-21-29-26-19-18-25(24-28-20-9-6-3)27(23-26)30-22-17-15-13-11-8-5-2/h18-19,23,28H,4-17,20-22,24H2,1-3H3
InChIKeyKETVNJVOOXPNHM-UHFFFAOYSA-N
XLogP8.05
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.69
LogP ≤ 58.05
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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Related Compounds

N-[(2,4-dibutoxyphenyl)methyl]hexan-1-amine
CID 54805232
N-[[2,4-bis(3-phenylpropoxy)phenyl]methyl]octan-1-amine
CID 54807874
N-[(2,4-dihexoxyphenyl)methyl]-1-phenylmethanamine
CID 54804143
N-[(2,4-dipentoxyphenyl)methyl]-1-phenylmethanamine
CID 54804142
methyl 2-[[2,4-di(docosoxy)phenyl]methylamino]acetate
CID 71604456
N-[(2,4-dihexoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 54803885
[2,4-di(docosoxy)phenyl]methanamine
CID 66652643
1-cyclopropyl-N-[(2,4-dibutoxyphenyl)methyl]methanamine
CID 54805012
N-[(2,4-dimethoxyphenyl)methyl]heptan-1-amine
CID 4719115
N-[(2,4-dimethoxyphenyl)methyl]hexan-1-amine
CID 4722370
N-[(2-hexoxyphenyl)methyl]hexan-1-amine
CID 54807624
N-[(2-pentoxyphenyl)methyl]octan-1-amine
CID 54807880

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dioctoxyphenyl)methyl]butan-1-amine?
The IUPAC name of N-[(2,4-dioctoxyphenyl)methyl]butan-1-amine (CID 54804875) is N-[(2,4-dioctoxyphenyl)methyl]butan-1-amine.
What is the SMILES notation for N-[(2,4-dioctoxyphenyl)methyl]butan-1-amine?
The canonical SMILES for N-[(2,4-dioctoxyphenyl)methyl]butan-1-amine is CCCCCCCCOc1ccc(CNCCCC)c(OCCCCCCCC)c1.
What is the InChIKey of N-[(2,4-dioctoxyphenyl)methyl]butan-1-amine?
The InChIKey is KETVNJVOOXPNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49NO2/c1-4-7-10-12-14-16-21-29-26-19-18-25(24-28-20-9-6-3)27(23-26)30-22-17-15-13-11-8-5-2/h18-19,23,28H,4-17,20-22,24H2,1-3H3.
What are the key properties of N-[(2,4-dioctoxyphenyl)methyl]butan-1-amine?
N-[(2,4-dioctoxyphenyl)methyl]butan-1-amine has a molecular weight of 419.69 g/mol, XLogP of 8.05, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dioctoxyphenyl)methyl]butan-1-amine is sourced from PubChem (CID 54804875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).