2-(N-[N-[2-[N-(anilinomethyl)anilino]ethyl]anilino]anilino)ethanol

C29H32N4O — CID 56974022

IUPAC2-(N-[N-[2-[N-(anilinomethyl)anilino]ethyl]anilino]anilino)ethanol
SMILESOCCN(c1ccccc1)N(CCN(CNc1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H32N4O/c34-24-23-33(29-19-11-4-12-20-29)32(28-17-9-3-10-18-28)22-21-31(27-15-7-2-8-16-27)25-30-26-13-5-1-6-14-26/h1-20,30,34H,21-25H2
InChIKeyWNAKGWAHFPBURS-UHFFFAOYSA-N
MW452.60 g/mol
LogP5.48
Rot. Bonds12

About 2-(N-[N-[2-[N-(anilinomethyl)anilino]ethyl]anilino]anilino)ethanol

2-(N-[N-[2-[N-(anilinomethyl)anilino]ethyl]anilino]anilino)ethanol (PubChem CID 56974022) has the molecular formula C29H32N4O and a molecular weight of 452.60 g/mol. Its IUPAC name is 2-(N-[N-[2-[N-(anilinomethyl)anilino]ethyl]anilino]anilino)ethanol.

Molecular Properties

Compound Name2-(N-[N-[2-[N-(anilinomethyl)anilino]ethyl]anilino]anilino)ethanol
PubChem CID56974022
Molecular FormulaC29H32N4O
Molecular Weight452.60 g/mol
Exact Mass452.26
IUPAC Name2-(N-[N-[2-[N-(anilinomethyl)anilino]ethyl]anilino]anilino)ethanol
SMILESOCCN(c1ccccc1)N(CCN(CNc1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H32N4O/c34-24-23-33(29-19-11-4-12-20-29)32(28-17-9-3-10-18-28)22-21-31(27-15-7-2-8-16-27)25-30-26-13-5-1-6-14-26/h1-20,30,34H,21-25H2
InChIKeyWNAKGWAHFPBURS-UHFFFAOYSA-N
XLogP5.48
TPSA41.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(anilinomethyl)-N,N'-diphenylmethanediamine
CID 20668878
2-[N-(2-hydroxyethyl)anilino]ethanol;hydrobromide
CID 21388011
N'-(methylsulfanylmethyl)-N,N'-diphenylmethanediamine
CID 134969852
1-(2-hydroxyethyl)-1,3-diphenylthiourea
CID 838392
1-(2-hydroxyethyl)-3-[4-[[2-hydroxyethyl(phenyl)carbamoyl]amino]phenyl]-1-phenylurea
CID 122416480
acetic acid;2-[N-(2-hydroxyethyl)anilino]ethanol
CID 22412424
2-[N-[2-(diethylamino)ethyl]anilino]ethanol
CID 110016854
N,N'-diphenylmethanediamine;ethane-1,2-diol
CID 160711297
2-anilinoacetic acid;2-[bis(2-hydroxyethyl)amino]ethanol
CID 130383963
3-[bis(2-hydroxyethyl)amino]-N-phenylbenzamide
CID 54334365
10-anilinodecan-1-ol
CID 10955954
2-(N-iodoanilino)ethanol
CID 143001889

Frequently Asked Questions

What is the IUPAC name of 2-(N-[N-[2-[N-(anilinomethyl)anilino]ethyl]anilino]anilino)ethanol?
The IUPAC name of 2-(N-[N-[2-[N-(anilinomethyl)anilino]ethyl]anilino]anilino)ethanol (CID 56974022) is 2-(N-[N-[2-[N-(anilinomethyl)anilino]ethyl]anilino]anilino)ethanol.
What is the SMILES notation for 2-(N-[N-[2-[N-(anilinomethyl)anilino]ethyl]anilino]anilino)ethanol?
The canonical SMILES for 2-(N-[N-[2-[N-(anilinomethyl)anilino]ethyl]anilino]anilino)ethanol is OCCN(c1ccccc1)N(CCN(CNc1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(N-[N-[2-[N-(anilinomethyl)anilino]ethyl]anilino]anilino)ethanol?
The InChIKey is WNAKGWAHFPBURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O/c34-24-23-33(29-19-11-4-12-20-29)32(28-17-9-3-10-18-28)22-21-31(27-15-7-2-8-16-27)25-30-26-13-5-1-6-14-26/h1-20,30,34H,21-25H2.
What are the key properties of 2-(N-[N-[2-[N-(anilinomethyl)anilino]ethyl]anilino]anilino)ethanol?
2-(N-[N-[2-[N-(anilinomethyl)anilino]ethyl]anilino]anilino)ethanol has a molecular weight of 452.60 g/mol, XLogP of 5.48, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[N-[2-[N-(anilinomethyl)anilino]ethyl]anilino]anilino)ethanol is sourced from PubChem (CID 56974022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).