3-[[cyclopropyl-[(3,4-dichlorophenyl)methyl]amino]methyl]aniline

C17H18Cl2N2 — CID 43460843

IUPAC3-[[cyclopropyl-[(3,4-dichlorophenyl)methyl]amino]methyl]aniline
SMILESNc1cccc(CN(Cc2ccc(Cl)c(Cl)c2)C2CC2)c1
InChIInChI=1S/C17H18Cl2N2/c18-16-7-4-13(9-17(16)19)11-21(15-5-6-15)10-12-2-1-3-14(20)8-12/h1-4,7-9,15H,5-6,10-11,20H2
InChIKeyVMDIIHIQTMBWEC-UHFFFAOYSA-N
MW321.25 g/mol
LogP4.74
Rot. Bonds5

About 3-[[cyclopropyl-[(3,4-dichlorophenyl)methyl]amino]methyl]aniline

3-[[cyclopropyl-[(3,4-dichlorophenyl)methyl]amino]methyl]aniline (PubChem CID 43460843) has the molecular formula C17H18Cl2N2 and a molecular weight of 321.25 g/mol. Its IUPAC name is 3-[[cyclopropyl-[(3,4-dichlorophenyl)methyl]amino]methyl]aniline.

Molecular Properties

Compound Name3-[[cyclopropyl-[(3,4-dichlorophenyl)methyl]amino]methyl]aniline
PubChem CID43460843
Molecular FormulaC17H18Cl2N2
Molecular Weight321.25 g/mol
Exact Mass320.08
IUPAC Name3-[[cyclopropyl-[(3,4-dichlorophenyl)methyl]amino]methyl]aniline
SMILESNc1cccc(CN(Cc2ccc(Cl)c(Cl)c2)C2CC2)c1
InChIInChI=1S/C17H18Cl2N2/c18-16-7-4-13(9-17(16)19)11-21(15-5-6-15)10-12-2-1-3-14(20)8-12/h1-4,7-9,15H,5-6,10-11,20H2
InChIKeyVMDIIHIQTMBWEC-UHFFFAOYSA-N
XLogP4.74
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropyl-[(3,4-dichlorophenyl)methyl]amino]methyl]aniline?
The IUPAC name of 3-[[cyclopropyl-[(3,4-dichlorophenyl)methyl]amino]methyl]aniline (CID 43460843) is 3-[[cyclopropyl-[(3,4-dichlorophenyl)methyl]amino]methyl]aniline.
What is the SMILES notation for 3-[[cyclopropyl-[(3,4-dichlorophenyl)methyl]amino]methyl]aniline?
The canonical SMILES for 3-[[cyclopropyl-[(3,4-dichlorophenyl)methyl]amino]methyl]aniline is Nc1cccc(CN(Cc2ccc(Cl)c(Cl)c2)C2CC2)c1.
What is the InChIKey of 3-[[cyclopropyl-[(3,4-dichlorophenyl)methyl]amino]methyl]aniline?
The InChIKey is VMDIIHIQTMBWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2/c18-16-7-4-13(9-17(16)19)11-21(15-5-6-15)10-12-2-1-3-14(20)8-12/h1-4,7-9,15H,5-6,10-11,20H2.
What are the key properties of 3-[[cyclopropyl-[(3,4-dichlorophenyl)methyl]amino]methyl]aniline?
3-[[cyclopropyl-[(3,4-dichlorophenyl)methyl]amino]methyl]aniline has a molecular weight of 321.25 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropyl-[(3,4-dichlorophenyl)methyl]amino]methyl]aniline is sourced from PubChem (CID 43460843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).