4-[[(3-chloro-2-fluorophenyl)methyl-ethylamino]methyl]aniline

C16H18ClFN2 — CID 102856212

IUPAC4-[[(3-chloro-2-fluorophenyl)methyl-ethylamino]methyl]aniline
SMILESCCN(Cc1ccc(N)cc1)Cc1cccc(Cl)c1F
InChIInChI=1S/C16H18ClFN2/c1-2-20(10-12-6-8-14(19)9-7-12)11-13-4-3-5-15(17)16(13)18/h3-9H,2,10-11,19H2,1H3
InChIKeyRSXKKQXGKSCTHP-UHFFFAOYSA-N
MW292.79 g/mol
LogP4.08
Rot. Bonds5

About 4-[[(3-chloro-2-fluorophenyl)methyl-ethylamino]methyl]aniline

4-[[(3-chloro-2-fluorophenyl)methyl-ethylamino]methyl]aniline (PubChem CID 102856212) has the molecular formula C16H18ClFN2 and a molecular weight of 292.79 g/mol. Its IUPAC name is 4-[[(3-chloro-2-fluorophenyl)methyl-ethylamino]methyl]aniline.

Molecular Properties

Compound Name4-[[(3-chloro-2-fluorophenyl)methyl-ethylamino]methyl]aniline
PubChem CID102856212
Molecular FormulaC16H18ClFN2
Molecular Weight292.79 g/mol
Exact Mass292.11
IUPAC Name4-[[(3-chloro-2-fluorophenyl)methyl-ethylamino]methyl]aniline
SMILESCCN(Cc1ccc(N)cc1)Cc1cccc(Cl)c1F
InChIInChI=1S/C16H18ClFN2/c1-2-20(10-12-6-8-14(19)9-7-12)11-13-4-3-5-15(17)16(13)18/h3-9H,2,10-11,19H2,1H3
InChIKeyRSXKKQXGKSCTHP-UHFFFAOYSA-N
XLogP4.08
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 54.08
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-[[ethyl-[(2-methylphenyl)methyl]amino]methyl]aniline
CID 43458817
4-[[ethyl-[(4-fluorophenyl)methyl]amino]methyl]aniline
CID 43458819
2-[(3-chloro-2-fluorophenyl)methyl-ethylamino]acetic acid
CID 114489081
3-[[(4-chloro-3-fluorophenyl)methyl-ethylamino]methyl]aniline
CID 107881986
4-chloro-3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]aniline
CID 61450760
2-[benzyl-[(3-chloro-2-fluorophenyl)methyl]amino]ethanol
CID 103881517
3-(diethylaminomethyl)-2-fluoroaniline
CID 107347165
2-[[(3,5-difluorophenyl)methyl-ethylamino]methyl]aniline
CID 105404018
3-[[(3-chlorophenyl)methyl-ethylamino]methyl]aniline
CID 43459137
3-[[(2,4-difluorophenyl)methyl-ethylamino]methyl]aniline
CID 62196361
methyl 2-[(3-chloro-2-fluorophenyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 103885183
3-[1-[(3-chloro-2-fluorophenyl)methyl-methylamino]ethyl]aniline
CID 102856240

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-chloro-2-fluorophenyl)methyl-ethylamino]methyl]aniline?
The IUPAC name of 4-[[(3-chloro-2-fluorophenyl)methyl-ethylamino]methyl]aniline (CID 102856212) is 4-[[(3-chloro-2-fluorophenyl)methyl-ethylamino]methyl]aniline.
What is the SMILES notation for 4-[[(3-chloro-2-fluorophenyl)methyl-ethylamino]methyl]aniline?
The canonical SMILES for 4-[[(3-chloro-2-fluorophenyl)methyl-ethylamino]methyl]aniline is CCN(Cc1ccc(N)cc1)Cc1cccc(Cl)c1F.
What is the InChIKey of 4-[[(3-chloro-2-fluorophenyl)methyl-ethylamino]methyl]aniline?
The InChIKey is RSXKKQXGKSCTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2/c1-2-20(10-12-6-8-14(19)9-7-12)11-13-4-3-5-15(17)16(13)18/h3-9H,2,10-11,19H2,1H3.
What are the key properties of 4-[[(3-chloro-2-fluorophenyl)methyl-ethylamino]methyl]aniline?
4-[[(3-chloro-2-fluorophenyl)methyl-ethylamino]methyl]aniline has a molecular weight of 292.79 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-chloro-2-fluorophenyl)methyl-ethylamino]methyl]aniline is sourced from PubChem (CID 102856212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).