N-[4-(tripropoxymethyl)dodecyl]aniline

C28H51NO3 — CID 151444668

IUPACN-[4-(tripropoxymethyl)dodecyl]aniline
SMILESCCCCCCCCC(CCCNc1ccccc1)C(OCCC)(OCCC)OCCC
InChIInChI=1S/C28H51NO3/c1-5-9-10-11-12-14-18-26(19-17-22-29-27-20-15-13-16-21-27)28(30-23-6-2,31-24-7-3)32-25-8-4/h13,15-16,20-21,26,29H,5-12,14,17-19,22-25H2,1-4H3
InChIKeyPFFZLPMKVNWQQT-UHFFFAOYSA-N
MW449.72 g/mol
LogP8.18
Rot. Bonds22

About N-[4-(tripropoxymethyl)dodecyl]aniline

N-[4-(tripropoxymethyl)dodecyl]aniline (PubChem CID 151444668) has the molecular formula C28H51NO3 and a molecular weight of 449.72 g/mol. Its IUPAC name is N-[4-(tripropoxymethyl)dodecyl]aniline.

Molecular Properties

Compound NameN-[4-(tripropoxymethyl)dodecyl]aniline
PubChem CID151444668
Molecular FormulaC28H51NO3
Molecular Weight449.72 g/mol
Exact Mass449.39
IUPAC NameN-[4-(tripropoxymethyl)dodecyl]aniline
SMILESCCCCCCCCC(CCCNc1ccccc1)C(OCCC)(OCCC)OCCC
InChIInChI=1S/C28H51NO3/c1-5-9-10-11-12-14-18-26(19-17-22-29-27-20-15-13-16-21-27)28(30-23-6-2,31-24-7-3)32-25-8-4/h13,15-16,20-21,26,29H,5-12,14,17-19,22-25H2,1-4H3
InChIKeyPFFZLPMKVNWQQT-UHFFFAOYSA-N
XLogP8.18
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.72
LogP ≤ 58.18
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-[5-(1,1-dimethoxyethyl)tridecyl]aniline
CID 151722105
5-(tripropoxymethyl)tridec-1-enylbenzene
CID 152662617
N-nonadecylaniline
CID 54509054
N-heptylaniline;hydrate
CID 174886464
1-anilinoheptacosan-13-ol
CID 151401190
N-(12-dodecoxydodecyl)aniline
CID 54486065
N-(4-butyloctyl)aniline
CID 175196464
1-iodo-4-(tripropoxymethyl)dodecane
CID 151194630
1,2,3,4,5-pentafluoro-6-[11-(tripropoxymethyl)nonadecyl]benzene
CID 172758790
1-iodo-5-(tripropoxymethyl)tridecane
CID 150356922
N-benzyl-5-(triethoxymethyl)tridecan-1-amine
CID 151287548
1-fluoro-3-[3-(tripropoxymethyl)undecyl]benzene
CID 172707034

Frequently Asked Questions

What is the IUPAC name of N-[4-(tripropoxymethyl)dodecyl]aniline?
The IUPAC name of N-[4-(tripropoxymethyl)dodecyl]aniline (CID 151444668) is N-[4-(tripropoxymethyl)dodecyl]aniline.
What is the SMILES notation for N-[4-(tripropoxymethyl)dodecyl]aniline?
The canonical SMILES for N-[4-(tripropoxymethyl)dodecyl]aniline is CCCCCCCCC(CCCNc1ccccc1)C(OCCC)(OCCC)OCCC.
What is the InChIKey of N-[4-(tripropoxymethyl)dodecyl]aniline?
The InChIKey is PFFZLPMKVNWQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51NO3/c1-5-9-10-11-12-14-18-26(19-17-22-29-27-20-15-13-16-21-27)28(30-23-6-2,31-24-7-3)32-25-8-4/h13,15-16,20-21,26,29H,5-12,14,17-19,22-25H2,1-4H3.
What are the key properties of N-[4-(tripropoxymethyl)dodecyl]aniline?
N-[4-(tripropoxymethyl)dodecyl]aniline has a molecular weight of 449.72 g/mol, XLogP of 8.18, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(tripropoxymethyl)dodecyl]aniline is sourced from PubChem (CID 151444668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).