2-(1-hydroxybutan-2-ylamino)-5,8-dimethoxynaphthalene-1,4-dione

C16H19NO5 — CID 72547559

IUPAC2-(1-hydroxybutan-2-ylamino)-5,8-dimethoxynaphthalene-1,4-dione
SMILESCCC(CO)NC1=CC(=O)c2c(OC)ccc(OC)c2C1=O
InChIInChI=1S/C16H19NO5/c1-4-9(8-18)17-10-7-11(19)14-12(21-2)5-6-13(22-3)15(14)16(10)20/h5-7,9,17-18H,4,8H2,1-3H3
InChIKeyHKVAEKDFGSSREB-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.33
Rot. Bonds6

About 2-(1-hydroxybutan-2-ylamino)-5,8-dimethoxynaphthalene-1,4-dione

2-(1-hydroxybutan-2-ylamino)-5,8-dimethoxynaphthalene-1,4-dione (PubChem CID 72547559) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-(1-hydroxybutan-2-ylamino)-5,8-dimethoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(1-hydroxybutan-2-ylamino)-5,8-dimethoxynaphthalene-1,4-dione
PubChem CID72547559
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name2-(1-hydroxybutan-2-ylamino)-5,8-dimethoxynaphthalene-1,4-dione
SMILESCCC(CO)NC1=CC(=O)c2c(OC)ccc(OC)c2C1=O
InChIInChI=1S/C16H19NO5/c1-4-9(8-18)17-10-7-11(19)14-12(21-2)5-6-13(22-3)15(14)16(10)20/h5-7,9,17-18H,4,8H2,1-3H3
InChIKeyHKVAEKDFGSSREB-UHFFFAOYSA-N
XLogP1.33
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-(ethylamino)-5,8-dimethoxynaphthalene-1,4-dione
CID 67425404
2-[2-(2-hydroxyethoxy)ethylamino]-5,8-dimethoxynaphthalene-1,4-dione
CID 142711941
5,8-dimethoxy-2-[2-(methylamino)ethylamino]naphthalene-1,4-dione
CID 142711879
2-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-5,8-dimethoxynaphthalene-1,4-dione
CID 634823
5,8-dimethoxy-2-propanoylnaphthalene-1,4-dione
CID 10636032
2-ethylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione
CID 57410783
2-(2-hydroxypropylsulfanyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 142711894
N-[(2R)-1-hydroxybutan-2-yl]-3,4-dimethoxybenzenesulfonamide
CID 51697625
3-ethoxy-N-(1-hydroxybutan-2-yl)-4-methoxybenzamide
CID 43418103
2-heptanoyl-5,8-dimethoxynaphthalene-1,4-dione
CID 10496652
2-butylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione
CID 142691059
5,8-dimethoxy-2-[methylidene(2-oxopropyl)-λ4-sulfanyl]naphthalene-1,4-dione
CID 58055871

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxybutan-2-ylamino)-5,8-dimethoxynaphthalene-1,4-dione?
The IUPAC name of 2-(1-hydroxybutan-2-ylamino)-5,8-dimethoxynaphthalene-1,4-dione (CID 72547559) is 2-(1-hydroxybutan-2-ylamino)-5,8-dimethoxynaphthalene-1,4-dione.
What is the SMILES notation for 2-(1-hydroxybutan-2-ylamino)-5,8-dimethoxynaphthalene-1,4-dione?
The canonical SMILES for 2-(1-hydroxybutan-2-ylamino)-5,8-dimethoxynaphthalene-1,4-dione is CCC(CO)NC1=CC(=O)c2c(OC)ccc(OC)c2C1=O.
What is the InChIKey of 2-(1-hydroxybutan-2-ylamino)-5,8-dimethoxynaphthalene-1,4-dione?
The InChIKey is HKVAEKDFGSSREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-4-9(8-18)17-10-7-11(19)14-12(21-2)5-6-13(22-3)15(14)16(10)20/h5-7,9,17-18H,4,8H2,1-3H3.
What are the key properties of 2-(1-hydroxybutan-2-ylamino)-5,8-dimethoxynaphthalene-1,4-dione?
2-(1-hydroxybutan-2-ylamino)-5,8-dimethoxynaphthalene-1,4-dione has a molecular weight of 305.33 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxybutan-2-ylamino)-5,8-dimethoxynaphthalene-1,4-dione is sourced from PubChem (CID 72547559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).