N-[[3,5-bis(anilinomethyl)-2,4,6-tris(prop-2-ynoxymethyl)phenyl]methyl]aniline

C39H39N3O3 — CID 155021501

IUPACN-[[3,5-bis(anilinomethyl)-2,4,6-tris(prop-2-ynoxymethyl)phenyl]methyl]aniline
SMILESC#CCOCc1c(CNc2ccccc2)c(COCC#C)c(CNc2ccccc2)c(COCC#C)c1CNc1ccccc1
InChIInChI=1S/C39H39N3O3/c1-4-22-43-28-37-34(25-40-31-16-10-7-11-17-31)38(29-44-23-5-2)36(27-42-33-20-14-9-15-21-33)39(30-45-24-6-3)35(37)26-41-32-18-12-8-13-19-32/h1-3,7-21,40-42H,22-30H2
InChIKeyRYNSEBFVSSYFOU-UHFFFAOYSA-N
MW597.76 g/mol
LogP6.97
Rot. Bonds18

About N-[[3,5-bis(anilinomethyl)-2,4,6-tris(prop-2-ynoxymethyl)phenyl]methyl]aniline

N-[[3,5-bis(anilinomethyl)-2,4,6-tris(prop-2-ynoxymethyl)phenyl]methyl]aniline (PubChem CID 155021501) has the molecular formula C39H39N3O3 and a molecular weight of 597.76 g/mol. Its IUPAC name is N-[[3,5-bis(anilinomethyl)-2,4,6-tris(prop-2-ynoxymethyl)phenyl]methyl]aniline.

Molecular Properties

Compound NameN-[[3,5-bis(anilinomethyl)-2,4,6-tris(prop-2-ynoxymethyl)phenyl]methyl]aniline
PubChem CID155021501
Molecular FormulaC39H39N3O3
Molecular Weight597.76 g/mol
Exact Mass597.30
IUPAC NameN-[[3,5-bis(anilinomethyl)-2,4,6-tris(prop-2-ynoxymethyl)phenyl]methyl]aniline
SMILESC#CCOCc1c(CNc2ccccc2)c(COCC#C)c(CNc2ccccc2)c(COCC#C)c1CNc1ccccc1
InChIInChI=1S/C39H39N3O3/c1-4-22-43-28-37-34(25-40-31-16-10-7-11-17-31)38(29-44-23-5-2)36(27-42-33-20-14-9-15-21-33)39(30-45-24-6-3)35(37)26-41-32-18-12-8-13-19-32/h1-3,7-21,40-42H,22-30H2
InChIKeyRYNSEBFVSSYFOU-UHFFFAOYSA-N
XLogP6.97
TPSA63.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline
CID 126124848
4-bromo-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 28616119
N-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]aniline
CID 3501164
5-phenyl-2-(prop-2-ynoxymethyl)pyrimidine
CID 14434930
N-[(4-ethynylphenyl)methyl]aniline
CID 102397569
3-[(2-prop-2-ynoxyphenyl)methylamino]benzoic acid
CID 43217225
N-benzyl-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethanamine
CID 51346176
CID 163931246
CID 163931246
benzene-1,4-diol;3-prop-2-ynoxyprop-1-yne
CID 22749294
N-[(3,5-dichloro-4-pyridinyl)methyl]aniline
CID 141060907
N-[(2,3,5,6-tetramethylphenyl)methyl]aniline
CID 82129879
N-hex-5-ynylaniline
CID 166956597

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(anilinomethyl)-2,4,6-tris(prop-2-ynoxymethyl)phenyl]methyl]aniline?
The IUPAC name of N-[[3,5-bis(anilinomethyl)-2,4,6-tris(prop-2-ynoxymethyl)phenyl]methyl]aniline (CID 155021501) is N-[[3,5-bis(anilinomethyl)-2,4,6-tris(prop-2-ynoxymethyl)phenyl]methyl]aniline.
What is the SMILES notation for N-[[3,5-bis(anilinomethyl)-2,4,6-tris(prop-2-ynoxymethyl)phenyl]methyl]aniline?
The canonical SMILES for N-[[3,5-bis(anilinomethyl)-2,4,6-tris(prop-2-ynoxymethyl)phenyl]methyl]aniline is C#CCOCc1c(CNc2ccccc2)c(COCC#C)c(CNc2ccccc2)c(COCC#C)c1CNc1ccccc1.
What is the InChIKey of N-[[3,5-bis(anilinomethyl)-2,4,6-tris(prop-2-ynoxymethyl)phenyl]methyl]aniline?
The InChIKey is RYNSEBFVSSYFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N3O3/c1-4-22-43-28-37-34(25-40-31-16-10-7-11-17-31)38(29-44-23-5-2)36(27-42-33-20-14-9-15-21-33)39(30-45-24-6-3)35(37)26-41-32-18-12-8-13-19-32/h1-3,7-21,40-42H,22-30H2.
What are the key properties of N-[[3,5-bis(anilinomethyl)-2,4,6-tris(prop-2-ynoxymethyl)phenyl]methyl]aniline?
N-[[3,5-bis(anilinomethyl)-2,4,6-tris(prop-2-ynoxymethyl)phenyl]methyl]aniline has a molecular weight of 597.76 g/mol, XLogP of 6.97, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(anilinomethyl)-2,4,6-tris(prop-2-ynoxymethyl)phenyl]methyl]aniline is sourced from PubChem (CID 155021501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).