2-[4-amino-2-[4-(aminomethyl)thiophen-3-yl]-N-(2-hydroxyethyl)anilino]ethanol

C15H21N3O2S — CID 23286932

IUPAC2-[4-amino-2-[4-(aminomethyl)thiophen-3-yl]-N-(2-hydroxyethyl)anilino]ethanol
SMILESNCc1cscc1-c1cc(N)ccc1N(CCO)CCO
InChIInChI=1S/C15H21N3O2S/c16-8-11-9-21-10-14(11)13-7-12(17)1-2-15(13)18(3-5-19)4-6-20/h1-2,7,9-10,19-20H,3-6,8,16-17H2
InChIKeyMLRINKFKCWXWKF-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.25
Rot. Bonds7

About 2-[4-amino-2-[4-(aminomethyl)thiophen-3-yl]-N-(2-hydroxyethyl)anilino]ethanol

2-[4-amino-2-[4-(aminomethyl)thiophen-3-yl]-N-(2-hydroxyethyl)anilino]ethanol (PubChem CID 23286932) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-[4-amino-2-[4-(aminomethyl)thiophen-3-yl]-N-(2-hydroxyethyl)anilino]ethanol.

Molecular Properties

Compound Name2-[4-amino-2-[4-(aminomethyl)thiophen-3-yl]-N-(2-hydroxyethyl)anilino]ethanol
PubChem CID23286932
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name2-[4-amino-2-[4-(aminomethyl)thiophen-3-yl]-N-(2-hydroxyethyl)anilino]ethanol
SMILESNCc1cscc1-c1cc(N)ccc1N(CCO)CCO
InChIInChI=1S/C15H21N3O2S/c16-8-11-9-21-10-14(11)13-7-12(17)1-2-15(13)18(3-5-19)4-6-20/h1-2,7,9-10,19-20H,3-6,8,16-17H2
InChIKeyMLRINKFKCWXWKF-UHFFFAOYSA-N
XLogP1.25
TPSA95.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-amino-2-[4-(aminomethyl)thiophen-3-yl]-N-(2-hydroxyethyl)anilino]ethanol?
The IUPAC name of 2-[4-amino-2-[4-(aminomethyl)thiophen-3-yl]-N-(2-hydroxyethyl)anilino]ethanol (CID 23286932) is 2-[4-amino-2-[4-(aminomethyl)thiophen-3-yl]-N-(2-hydroxyethyl)anilino]ethanol.
What is the SMILES notation for 2-[4-amino-2-[4-(aminomethyl)thiophen-3-yl]-N-(2-hydroxyethyl)anilino]ethanol?
The canonical SMILES for 2-[4-amino-2-[4-(aminomethyl)thiophen-3-yl]-N-(2-hydroxyethyl)anilino]ethanol is NCc1cscc1-c1cc(N)ccc1N(CCO)CCO.
What is the InChIKey of 2-[4-amino-2-[4-(aminomethyl)thiophen-3-yl]-N-(2-hydroxyethyl)anilino]ethanol?
The InChIKey is MLRINKFKCWXWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c16-8-11-9-21-10-14(11)13-7-12(17)1-2-15(13)18(3-5-19)4-6-20/h1-2,7,9-10,19-20H,3-6,8,16-17H2.
What are the key properties of 2-[4-amino-2-[4-(aminomethyl)thiophen-3-yl]-N-(2-hydroxyethyl)anilino]ethanol?
2-[4-amino-2-[4-(aminomethyl)thiophen-3-yl]-N-(2-hydroxyethyl)anilino]ethanol has a molecular weight of 307.42 g/mol, XLogP of 1.25, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-2-[4-(aminomethyl)thiophen-3-yl]-N-(2-hydroxyethyl)anilino]ethanol is sourced from PubChem (CID 23286932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).