2-chloro-3-(1-phenylpropan-2-ylamino)naphthalene-1,4-dione

C19H16ClNO2 — CID 67826530

IUPAC2-chloro-3-(1-phenylpropan-2-ylamino)naphthalene-1,4-dione
SMILESCC(Cc1ccccc1)NC1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H16ClNO2/c1-12(11-13-7-3-2-4-8-13)21-17-16(20)18(22)14-9-5-6-10-15(14)19(17)23/h2-10,12,21H,11H2,1H3
InChIKeyOSFRAGGLNBFYDV-UHFFFAOYSA-N
MW325.80 g/mol
LogP3.74
Rot. Bonds4

About 2-chloro-3-(1-phenylpropan-2-ylamino)naphthalene-1,4-dione

2-chloro-3-(1-phenylpropan-2-ylamino)naphthalene-1,4-dione (PubChem CID 67826530) has the molecular formula C19H16ClNO2 and a molecular weight of 325.80 g/mol. Its IUPAC name is 2-chloro-3-(1-phenylpropan-2-ylamino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-(1-phenylpropan-2-ylamino)naphthalene-1,4-dione
PubChem CID67826530
Molecular FormulaC19H16ClNO2
Molecular Weight325.80 g/mol
Exact Mass325.09
IUPAC Name2-chloro-3-(1-phenylpropan-2-ylamino)naphthalene-1,4-dione
SMILESCC(Cc1ccccc1)NC1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H16ClNO2/c1-12(11-13-7-3-2-4-8-13)21-17-16(20)18(22)14-9-5-6-10-15(14)19(17)23/h2-10,12,21H,11H2,1H3
InChIKeyOSFRAGGLNBFYDV-UHFFFAOYSA-N
XLogP3.74
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-[2-(3-methoxyphenyl)ethylamino]naphthalene-1,4-dione
CID 142721281
N-methyl-1-phenylpropan-2-amine
CID 118309477
[(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]butyl] acetate
CID 867458
molecular hydrogen;(2S)-1-phenyl-N-phosphanylpropan-2-amine
CID 144911741
2-(benzylamino)-3-(propylamino)naphthalene-1,4-dione
CID 20725728
1-methyl-2-(1-phenylpropan-2-yl)hydrazine
CID 26556
N-(1-phenylpropan-2-yl)thiohydroxylamine
CID 23498394
3,5-dichloro-2-N-ethyl-6-N-(1-phenylpropan-2-yl)pyridine-2,6-diamine
CID 102758123
3-(1-phenylpropan-2-ylamino)-2H-isoquinolin-1-one
CID 63011954
4-bromo-2-chloro-N-(1-phenylpropan-2-yl)aniline
CID 55200364
2-chloro-3-(4,4-dimethoxybutylamino)naphthalene-1,4-dione
CID 142721278
N-(1-phenylpropan-2-yl)-2-propan-2-ylaniline
CID 55200343

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(1-phenylpropan-2-ylamino)naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-(1-phenylpropan-2-ylamino)naphthalene-1,4-dione (CID 67826530) is 2-chloro-3-(1-phenylpropan-2-ylamino)naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-(1-phenylpropan-2-ylamino)naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-(1-phenylpropan-2-ylamino)naphthalene-1,4-dione is CC(Cc1ccccc1)NC1=C(Cl)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-chloro-3-(1-phenylpropan-2-ylamino)naphthalene-1,4-dione?
The InChIKey is OSFRAGGLNBFYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO2/c1-12(11-13-7-3-2-4-8-13)21-17-16(20)18(22)14-9-5-6-10-15(14)19(17)23/h2-10,12,21H,11H2,1H3.
What are the key properties of 2-chloro-3-(1-phenylpropan-2-ylamino)naphthalene-1,4-dione?
2-chloro-3-(1-phenylpropan-2-ylamino)naphthalene-1,4-dione has a molecular weight of 325.80 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(1-phenylpropan-2-ylamino)naphthalene-1,4-dione is sourced from PubChem (CID 67826530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).