2-[4-(3-amino-2-methylanilino)-N-(2-hydroxyethyl)anilino]ethanol

C17H23N3O2 — CID 69135951

IUPAC2-[4-(3-amino-2-methylanilino)-N-(2-hydroxyethyl)anilino]ethanol
SMILESCc1c(N)cccc1Nc1ccc(N(CCO)CCO)cc1
InChIInChI=1S/C17H23N3O2/c1-13-16(18)3-2-4-17(13)19-14-5-7-15(8-6-14)20(9-11-21)10-12-22/h2-8,19,21-22H,9-12,18H2,1H3
InChIKeyBGBDVYISFLOQAX-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.11
Rot. Bonds7

About 2-[4-(3-amino-2-methylanilino)-N-(2-hydroxyethyl)anilino]ethanol

2-[4-(3-amino-2-methylanilino)-N-(2-hydroxyethyl)anilino]ethanol (PubChem CID 69135951) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-[4-(3-amino-2-methylanilino)-N-(2-hydroxyethyl)anilino]ethanol.

Molecular Properties

Compound Name2-[4-(3-amino-2-methylanilino)-N-(2-hydroxyethyl)anilino]ethanol
PubChem CID69135951
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name2-[4-(3-amino-2-methylanilino)-N-(2-hydroxyethyl)anilino]ethanol
SMILESCc1c(N)cccc1Nc1ccc(N(CCO)CCO)cc1
InChIInChI=1S/C17H23N3O2/c1-13-16(18)3-2-4-17(13)19-14-5-7-15(8-6-14)20(9-11-21)10-12-22/h2-8,19,21-22H,9-12,18H2,1H3
InChIKeyBGBDVYISFLOQAX-UHFFFAOYSA-N
XLogP2.11
TPSA81.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-2-methylanilino)-N-(2-hydroxyethyl)anilino]ethanol?
The IUPAC name of 2-[4-(3-amino-2-methylanilino)-N-(2-hydroxyethyl)anilino]ethanol (CID 69135951) is 2-[4-(3-amino-2-methylanilino)-N-(2-hydroxyethyl)anilino]ethanol.
What is the SMILES notation for 2-[4-(3-amino-2-methylanilino)-N-(2-hydroxyethyl)anilino]ethanol?
The canonical SMILES for 2-[4-(3-amino-2-methylanilino)-N-(2-hydroxyethyl)anilino]ethanol is Cc1c(N)cccc1Nc1ccc(N(CCO)CCO)cc1.
What is the InChIKey of 2-[4-(3-amino-2-methylanilino)-N-(2-hydroxyethyl)anilino]ethanol?
The InChIKey is BGBDVYISFLOQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-13-16(18)3-2-4-17(13)19-14-5-7-15(8-6-14)20(9-11-21)10-12-22/h2-8,19,21-22H,9-12,18H2,1H3.
What are the key properties of 2-[4-(3-amino-2-methylanilino)-N-(2-hydroxyethyl)anilino]ethanol?
2-[4-(3-amino-2-methylanilino)-N-(2-hydroxyethyl)anilino]ethanol has a molecular weight of 301.39 g/mol, XLogP of 2.11, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-amino-2-methylanilino)-N-(2-hydroxyethyl)anilino]ethanol is sourced from PubChem (CID 69135951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).