4-amino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethylamino]ethylamino]phenol

C16H29N4O+ — CID 89444703

IUPAC4-amino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethylamino]ethylamino]phenol
SMILESC[N+]1(CCNCCNc2cc(O)ccc2N)CCCCC1
InChIInChI=1S/C16H28N4O/c1-20(10-3-2-4-11-20)12-9-18-7-8-19-16-13-14(21)5-6-15(16)17/h5-6,13,18-19H,2-4,7-12,17H2,1H3/p+1
InChIKeyZMNAKAAFLCTBBT-UHFFFAOYSA-O
MW293.43 g/mol
LogP1.61
Rot. Bonds7

About 4-amino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethylamino]ethylamino]phenol

4-amino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethylamino]ethylamino]phenol (PubChem CID 89444703) has the molecular formula C16H29N4O+ and a molecular weight of 293.43 g/mol. Its IUPAC name is 4-amino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethylamino]ethylamino]phenol.

Molecular Properties

Compound Name4-amino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethylamino]ethylamino]phenol
PubChem CID89444703
Molecular FormulaC16H29N4O+
Molecular Weight293.43 g/mol
Exact Mass293.23
IUPAC Name4-amino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethylamino]ethylamino]phenol
SMILESC[N+]1(CCNCCNc2cc(O)ccc2N)CCCCC1
InChIInChI=1S/C16H28N4O/c1-20(10-3-2-4-11-20)12-9-18-7-8-19-16-13-14(21)5-6-15(16)17/h5-6,13,18-19H,2-4,7-12,17H2,1H3/p+1
InChIKeyZMNAKAAFLCTBBT-UHFFFAOYSA-O
XLogP1.61
TPSA70.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethylamino]ethylamino]phenol?
The IUPAC name of 4-amino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethylamino]ethylamino]phenol (CID 89444703) is 4-amino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethylamino]ethylamino]phenol.
What is the SMILES notation for 4-amino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethylamino]ethylamino]phenol?
The canonical SMILES for 4-amino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethylamino]ethylamino]phenol is C[N+]1(CCNCCNc2cc(O)ccc2N)CCCCC1.
What is the InChIKey of 4-amino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethylamino]ethylamino]phenol?
The InChIKey is ZMNAKAAFLCTBBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H28N4O/c1-20(10-3-2-4-11-20)12-9-18-7-8-19-16-13-14(21)5-6-15(16)17/h5-6,13,18-19H,2-4,7-12,17H2,1H3/p+1.
What are the key properties of 4-amino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethylamino]ethylamino]phenol?
4-amino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethylamino]ethylamino]phenol has a molecular weight of 293.43 g/mol, XLogP of 1.61, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethylamino]ethylamino]phenol is sourced from PubChem (CID 89444703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).