2,2,4-trichloro-4-phenyl-N-propylbutan-1-imine

C13H16Cl3N — CID 134895284

IUPAC2,2,4-trichloro-4-phenyl-N-propylbutan-1-imine
SMILESCCC/N=C/C(Cl)(Cl)CC(Cl)c1ccccc1
InChIInChI=1S/C13H16Cl3N/c1-2-8-17-10-13(15,16)9-12(14)11-6-4-3-5-7-11/h3-7,10,12H,2,8-9H2,1H3/b17-10+
InChIKeyJVEVYMNKWXGSIH-LICLKQGHSA-N
MW292.64 g/mol
LogP5.01
Rot. Bonds6

About 2,2,4-trichloro-4-phenyl-N-propylbutan-1-imine

2,2,4-trichloro-4-phenyl-N-propylbutan-1-imine (PubChem CID 134895284) has the molecular formula C13H16Cl3N and a molecular weight of 292.64 g/mol. Its IUPAC name is 2,2,4-trichloro-4-phenyl-N-propylbutan-1-imine.

Molecular Properties

Compound Name2,2,4-trichloro-4-phenyl-N-propylbutan-1-imine
PubChem CID134895284
Molecular FormulaC13H16Cl3N
Molecular Weight292.64 g/mol
Exact Mass291.03
IUPAC Name2,2,4-trichloro-4-phenyl-N-propylbutan-1-imine
SMILESCCC/N=C/C(Cl)(Cl)CC(Cl)c1ccccc1
InChIInChI=1S/C13H16Cl3N/c1-2-8-17-10-13(15,16)9-12(14)11-6-4-3-5-7-11/h3-7,10,12H,2,8-9H2,1H3/b17-10+
InChIKeyJVEVYMNKWXGSIH-LICLKQGHSA-N
XLogP5.01
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.64
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4-chloro-2-methyl-4-phenylbutan-2-yl)silane
CID 173111800
4-chloro-2-methyl-4-phenylbutan-2-ol
CID 174946431
S-ethyl 5-chloro-3,3-dimethyl-5-phenylpentanethioate
CID 88671945
(2S)-2-chloro-N-[(2S)-2-chloro-2-phenylethyl]-N-methyl-2-phenylethanamine
CID 97292301
N-(5-phenylhexyl)hexan-1-imine
CID 91399547
1-(1-chloropentyl)-4-phenylbenzene
CID 63429246
[chloro(pentoxy)methyl]benzene
CID 141305175
CID 57277614
CID 57277614
3-chlorohexan-2-ylbenzene
CID 83050941
(1-azido-2-chloroethyl)benzene
CID 13032303
1-phenylbutylsilane
CID 173332415
1,5-dichloro-1,5-diphenylpentan-3-amine
CID 21153300

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trichloro-4-phenyl-N-propylbutan-1-imine?
The IUPAC name of 2,2,4-trichloro-4-phenyl-N-propylbutan-1-imine (CID 134895284) is 2,2,4-trichloro-4-phenyl-N-propylbutan-1-imine.
What is the SMILES notation for 2,2,4-trichloro-4-phenyl-N-propylbutan-1-imine?
The canonical SMILES for 2,2,4-trichloro-4-phenyl-N-propylbutan-1-imine is CCC/N=C/C(Cl)(Cl)CC(Cl)c1ccccc1.
What is the InChIKey of 2,2,4-trichloro-4-phenyl-N-propylbutan-1-imine?
The InChIKey is JVEVYMNKWXGSIH-LICLKQGHSA-N. The full InChI is InChI=1S/C13H16Cl3N/c1-2-8-17-10-13(15,16)9-12(14)11-6-4-3-5-7-11/h3-7,10,12H,2,8-9H2,1H3/b17-10+.
What are the key properties of 2,2,4-trichloro-4-phenyl-N-propylbutan-1-imine?
2,2,4-trichloro-4-phenyl-N-propylbutan-1-imine has a molecular weight of 292.64 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trichloro-4-phenyl-N-propylbutan-1-imine is sourced from PubChem (CID 134895284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).