N-chloro-N-[(1R)-2-chloro-1-(3-methoxyphenyl)ethyl]triazin-4-amine

C12H12Cl2N4O — CID 87322270

IUPACN-chloro-N-[(1R)-2-chloro-1-(3-methoxyphenyl)ethyl]triazin-4-amine
SMILESCOc1cccc([C@H](CCl)N(Cl)c2ccnnn2)c1
InChIInChI=1S/C12H12Cl2N4O/c1-19-10-4-2-3-9(7-10)11(8-13)18(14)12-5-6-15-17-16-12/h2-7,11H,8H2,1H3/t11-/m0/s1
InChIKeyQVERQERXNPWGGL-NSHDSACASA-N
MW299.16 g/mol
LogP2.82
Rot. Bonds5

About N-chloro-N-[(1R)-2-chloro-1-(3-methoxyphenyl)ethyl]triazin-4-amine

N-chloro-N-[(1R)-2-chloro-1-(3-methoxyphenyl)ethyl]triazin-4-amine (PubChem CID 87322270) has the molecular formula C12H12Cl2N4O and a molecular weight of 299.16 g/mol. Its IUPAC name is N-chloro-N-[(1R)-2-chloro-1-(3-methoxyphenyl)ethyl]triazin-4-amine.

Molecular Properties

Compound NameN-chloro-N-[(1R)-2-chloro-1-(3-methoxyphenyl)ethyl]triazin-4-amine
PubChem CID87322270
Molecular FormulaC12H12Cl2N4O
Molecular Weight299.16 g/mol
Exact Mass298.04
IUPAC NameN-chloro-N-[(1R)-2-chloro-1-(3-methoxyphenyl)ethyl]triazin-4-amine
SMILESCOc1cccc([C@H](CCl)N(Cl)c2ccnnn2)c1
InChIInChI=1S/C12H12Cl2N4O/c1-19-10-4-2-3-9(7-10)11(8-13)18(14)12-5-6-15-17-16-12/h2-7,11H,8H2,1H3/t11-/m0/s1
InChIKeyQVERQERXNPWGGL-NSHDSACASA-N
XLogP2.82
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N,N-diethyl-1-(3-methoxyphenyl)ethanamine
CID 112508549
1-(1,3-dichloropropan-2-yl)-3-methoxybenzene
CID 70178746
3-chloro-1-(3-methoxyphenyl)-N,N-dimethylpropan-1-amine
CID 116907619
methyl 3-(dimethylamino)-3-(3-methoxyphenyl)propanoate
CID 116910243
(1S)-N,N-diethyl-1-(3-methoxyphenyl)ethane-1,2-diamine
CID 9450069
1-methoxy-3-[3-(3-methoxyphenyl)butan-2-yl]benzene
CID 12861418
N'-ethyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 43177837
N'-(6-fluoropyrimidin-4-yl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 115416422
[(1R)-1-(3-methoxyphenyl)ethyl]-trimethylsilane
CID 132551583
N'-cyclopentyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 43177820
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylpropanamide
CID 51186668
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-hydroxyguanidine
CID 55079682

Frequently Asked Questions

What is the IUPAC name of N-chloro-N-[(1R)-2-chloro-1-(3-methoxyphenyl)ethyl]triazin-4-amine?
The IUPAC name of N-chloro-N-[(1R)-2-chloro-1-(3-methoxyphenyl)ethyl]triazin-4-amine (CID 87322270) is N-chloro-N-[(1R)-2-chloro-1-(3-methoxyphenyl)ethyl]triazin-4-amine.
What is the SMILES notation for N-chloro-N-[(1R)-2-chloro-1-(3-methoxyphenyl)ethyl]triazin-4-amine?
The canonical SMILES for N-chloro-N-[(1R)-2-chloro-1-(3-methoxyphenyl)ethyl]triazin-4-amine is COc1cccc([C@H](CCl)N(Cl)c2ccnnn2)c1.
What is the InChIKey of N-chloro-N-[(1R)-2-chloro-1-(3-methoxyphenyl)ethyl]triazin-4-amine?
The InChIKey is QVERQERXNPWGGL-NSHDSACASA-N. The full InChI is InChI=1S/C12H12Cl2N4O/c1-19-10-4-2-3-9(7-10)11(8-13)18(14)12-5-6-15-17-16-12/h2-7,11H,8H2,1H3/t11-/m0/s1.
What are the key properties of N-chloro-N-[(1R)-2-chloro-1-(3-methoxyphenyl)ethyl]triazin-4-amine?
N-chloro-N-[(1R)-2-chloro-1-(3-methoxyphenyl)ethyl]triazin-4-amine has a molecular weight of 299.16 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-N-[(1R)-2-chloro-1-(3-methoxyphenyl)ethyl]triazin-4-amine is sourced from PubChem (CID 87322270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).