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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Related Compounds

3-[[cyclopropyl-[(3,5-dimethylphenyl)methyl]amino]methyl]aniline
CID 61030225
3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]aniline
CID 43460831
3-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]aniline
CID 43646266
3-[[cyclopropyl(prop-2-enyl)amino]methyl]aniline
CID 115563307
4-[[(3-aminophenyl)methyl-cyclopropylamino]methyl]pyridine-2-carbonitrile
CID 63880970
3-[[cyclopropyl-[(1-methylpyrazol-3-yl)methyl]amino]methyl]aniline
CID 82865728
3-[[cyclopentyl(ethyl)amino]methyl]aniline
CID 43459100
N-(cyclopropylmethyl)-N-[(3,4-dichlorophenyl)methyl]piperidin-4-amine
CID 58624329
4-[[(2-chloro-5-fluorophenyl)methyl-cyclopropylamino]methyl]aniline
CID 102616422
2-[(3-aminophenyl)methyl-cyclopropylamino]-1-morpholin-4-ylethanone
CID 43460799
N-[(3,4-dichlorophenyl)methyl]-N-ethylpiperidin-4-amine
CID 54923832
2-[(3-aminophenyl)methyl-cyclohexylamino]acetamide
CID 43461239

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).