4-[[(2-chloro-5-fluorophenyl)methyl-cyclopropylamino]methyl]aniline

C17H18ClFN2 — CID 102616422

IUPAC4-[[(2-chloro-5-fluorophenyl)methyl-cyclopropylamino]methyl]aniline
SMILESNc1ccc(CN(Cc2cc(F)ccc2Cl)C2CC2)cc1
InChIInChI=1S/C17H18ClFN2/c18-17-8-3-14(19)9-13(17)11-21(16-6-7-16)10-12-1-4-15(20)5-2-12/h1-5,8-9,16H,6-7,10-11,20H2
InChIKeyPFGWSLHJKLUZBJ-UHFFFAOYSA-N
MW304.80 g/mol
LogP4.23
Rot. Bonds5

About 4-[[(2-chloro-5-fluorophenyl)methyl-cyclopropylamino]methyl]aniline

4-[[(2-chloro-5-fluorophenyl)methyl-cyclopropylamino]methyl]aniline (PubChem CID 102616422) has the molecular formula C17H18ClFN2 and a molecular weight of 304.80 g/mol. Its IUPAC name is 4-[[(2-chloro-5-fluorophenyl)methyl-cyclopropylamino]methyl]aniline.

Molecular Properties

Compound Name4-[[(2-chloro-5-fluorophenyl)methyl-cyclopropylamino]methyl]aniline
PubChem CID102616422
Molecular FormulaC17H18ClFN2
Molecular Weight304.80 g/mol
Exact Mass304.11
IUPAC Name4-[[(2-chloro-5-fluorophenyl)methyl-cyclopropylamino]methyl]aniline
SMILESNc1ccc(CN(Cc2cc(F)ccc2Cl)C2CC2)cc1
InChIInChI=1S/C17H18ClFN2/c18-17-8-3-14(19)9-13(17)11-21(16-6-7-16)10-12-1-4-15(20)5-2-12/h1-5,8-9,16H,6-7,10-11,20H2
InChIKeyPFGWSLHJKLUZBJ-UHFFFAOYSA-N
XLogP4.23
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-[(2-chloro-5-fluorophenyl)methyl]-4-N-ethylcyclohexane-1,4-diamine
CID 102617001
4-[[(4-bromophenyl)methyl-cyclopropylamino]methyl]aniline
CID 43460624
N-(2-bromoethyl)-N-[(2-chloro-5-fluorophenyl)methyl]cyclohexanamine
CID 102620191
3-[[cyclopropyl-[(3,4-dichlorophenyl)methyl]amino]methyl]aniline
CID 43460843
N-(2-chloroethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclopropanamine
CID 63387646
4-chloro-3-[[cyclopentyl(ethyl)amino]methyl]aniline
CID 43540735
4-chloro-3-[[cyclopropyl(3-methylbutyl)amino]methyl]aniline
CID 78973855
N-[(4-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)cyclopropanamine
CID 122134073
4-chloro-3-[[cyclopropyl(methyl)amino]methyl]aniline
CID 43264518
N'-cyclopropyl-N'-[(2,5-dichlorophenyl)methyl]ethane-1,2-diamine
CID 66568165
[4-[[cyclopropyl-[(3-fluorophenyl)methyl]amino]methyl]phenyl]methanol
CID 110008215
4-[2-[benzyl(cyclopropyl)amino]ethyl]aniline
CID 43575140

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-chloro-5-fluorophenyl)methyl-cyclopropylamino]methyl]aniline?
The IUPAC name of 4-[[(2-chloro-5-fluorophenyl)methyl-cyclopropylamino]methyl]aniline (CID 102616422) is 4-[[(2-chloro-5-fluorophenyl)methyl-cyclopropylamino]methyl]aniline.
What is the SMILES notation for 4-[[(2-chloro-5-fluorophenyl)methyl-cyclopropylamino]methyl]aniline?
The canonical SMILES for 4-[[(2-chloro-5-fluorophenyl)methyl-cyclopropylamino]methyl]aniline is Nc1ccc(CN(Cc2cc(F)ccc2Cl)C2CC2)cc1.
What is the InChIKey of 4-[[(2-chloro-5-fluorophenyl)methyl-cyclopropylamino]methyl]aniline?
The InChIKey is PFGWSLHJKLUZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2/c18-17-8-3-14(19)9-13(17)11-21(16-6-7-16)10-12-1-4-15(20)5-2-12/h1-5,8-9,16H,6-7,10-11,20H2.
What are the key properties of 4-[[(2-chloro-5-fluorophenyl)methyl-cyclopropylamino]methyl]aniline?
4-[[(2-chloro-5-fluorophenyl)methyl-cyclopropylamino]methyl]aniline has a molecular weight of 304.80 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-chloro-5-fluorophenyl)methyl-cyclopropylamino]methyl]aniline is sourced from PubChem (CID 102616422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).