2-chloro-3-[2-(3-methoxyphenyl)ethylamino]naphthalene-1,4-dione

C19H16ClNO3 — CID 142721281

IUPAC2-chloro-3-[2-(3-methoxyphenyl)ethylamino]naphthalene-1,4-dione
SMILESCOc1cccc(CCNC2=C(Cl)C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C19H16ClNO3/c1-24-13-6-4-5-12(11-13)9-10-21-17-16(20)18(22)14-7-2-3-8-15(14)19(17)23/h2-8,11,21H,9-10H2,1H3
InChIKeyZBYXQUUMBOBQNS-UHFFFAOYSA-N
MW341.79 g/mol
LogP3.36
Rot. Bonds5

About 2-chloro-3-[2-(3-methoxyphenyl)ethylamino]naphthalene-1,4-dione

2-chloro-3-[2-(3-methoxyphenyl)ethylamino]naphthalene-1,4-dione (PubChem CID 142721281) has the molecular formula C19H16ClNO3 and a molecular weight of 341.79 g/mol. Its IUPAC name is 2-chloro-3-[2-(3-methoxyphenyl)ethylamino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-[2-(3-methoxyphenyl)ethylamino]naphthalene-1,4-dione
PubChem CID142721281
Molecular FormulaC19H16ClNO3
Molecular Weight341.79 g/mol
Exact Mass341.08
IUPAC Name2-chloro-3-[2-(3-methoxyphenyl)ethylamino]naphthalene-1,4-dione
SMILESCOc1cccc(CCNC2=C(Cl)C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C19H16ClNO3/c1-24-13-6-4-5-12(11-13)9-10-21-17-16(20)18(22)14-7-2-3-8-15(14)19(17)23/h2-8,11,21H,9-10H2,1H3
InChIKeyZBYXQUUMBOBQNS-UHFFFAOYSA-N
XLogP3.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4,4-dimethoxybutylamino)naphthalene-1,4-dione
CID 142721278
2-chloro-3-(4-methoxyanilino)naphthalene-1,4-dione
CID 4184980
2-N-[2-(3-methoxyphenyl)ethyl]benzene-1,2-diamine
CID 107844845
2-chloro-3-(2,4-dimethoxyanilino)naphthalene-1,4-dione
CID 129009526
2-chloro-N-[2-(3-methoxyphenyl)ethyl]propanamide
CID 103881563
5-[2-(3-methoxyphenyl)ethylamino]furan-2-carboxylic acid
CID 114009306
2-chloro-N-[2-(3-methoxyphenyl)ethyl]-2-phenylacetamide
CID 107851262
N-[2-(3-methoxyphenyl)ethyl]-3,3-dimethylbutan-2-amine
CID 126843908
6-chloro-4-N-ethyl-2-N-[2-(3-methoxyphenyl)ethyl]-1,3,5-triazine-2,4-diamine
CID 107855546
5-methoxy-N-[2-(3-methoxyphenyl)ethyl]pyridin-2-amine
CID 104861065
2-[4-(3-methoxyphenyl)butan-2-yl]isoindole-1,3-dione
CID 67696129
3,4-dichloro-N-[2-(3-methoxyphenyl)ethyl]benzenesulfonamide
CID 3731467

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[2-(3-methoxyphenyl)ethylamino]naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-[2-(3-methoxyphenyl)ethylamino]naphthalene-1,4-dione (CID 142721281) is 2-chloro-3-[2-(3-methoxyphenyl)ethylamino]naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-[2-(3-methoxyphenyl)ethylamino]naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-[2-(3-methoxyphenyl)ethylamino]naphthalene-1,4-dione is COc1cccc(CCNC2=C(Cl)C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-chloro-3-[2-(3-methoxyphenyl)ethylamino]naphthalene-1,4-dione?
The InChIKey is ZBYXQUUMBOBQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO3/c1-24-13-6-4-5-12(11-13)9-10-21-17-16(20)18(22)14-7-2-3-8-15(14)19(17)23/h2-8,11,21H,9-10H2,1H3.
What are the key properties of 2-chloro-3-[2-(3-methoxyphenyl)ethylamino]naphthalene-1,4-dione?
2-chloro-3-[2-(3-methoxyphenyl)ethylamino]naphthalene-1,4-dione has a molecular weight of 341.79 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[2-(3-methoxyphenyl)ethylamino]naphthalene-1,4-dione is sourced from PubChem (CID 142721281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).