3-N-[(3-chloro-4-fluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine

C15H16ClFN2O — CID 80740146

IUPAC3-N-[(3-chloro-4-fluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine
SMILESCCOc1cc(N)cc(NCc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C15H16ClFN2O/c1-2-20-13-7-11(18)6-12(8-13)19-9-10-3-4-15(17)14(16)5-10/h3-8,19H,2,9,18H2,1H3
InChIKeyMSQISSNYNPBFAS-UHFFFAOYSA-N
MW294.76 g/mol
LogP4.07
Rot. Bonds5

About 3-N-[(3-chloro-4-fluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine

3-N-[(3-chloro-4-fluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine (PubChem CID 80740146) has the molecular formula C15H16ClFN2O and a molecular weight of 294.76 g/mol. Its IUPAC name is 3-N-[(3-chloro-4-fluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(3-chloro-4-fluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine
PubChem CID80740146
Molecular FormulaC15H16ClFN2O
Molecular Weight294.76 g/mol
Exact Mass294.09
IUPAC Name3-N-[(3-chloro-4-fluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine
SMILESCCOc1cc(N)cc(NCc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C15H16ClFN2O/c1-2-20-13-7-11(18)6-12(8-13)19-9-10-3-4-15(17)14(16)5-10/h3-8,19H,2,9,18H2,1H3
InChIKeyMSQISSNYNPBFAS-UHFFFAOYSA-N
XLogP4.07
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-N-[(3-chloro-4-fluorophenyl)methyl]-5-methylbenzene-1,3-diamine
CID 112647695
3-N-[(3,4-difluorophenyl)methyl]-5-propoxybenzene-1,3-diamine
CID 80738657
3-N-[(2,4-difluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine
CID 80739312
[3-[(3-amino-5-ethoxyanilino)methyl]phenyl]methanol
CID 107231766
2-N-[(3-chloro-4-fluorophenyl)methyl]-6-ethoxy-1,3,5-triazine-2,4-diamine
CID 80832000
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-ethoxyphenyl)methanamine
CID 60615873
N-[(3-chloro-4-fluorophenyl)methyl]-3-methoxyaniline
CID 81144109
4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroaniline
CID 81145480
3-N-(3-chloro-5-fluorophenyl)-5-ethoxybenzene-1,3-diamine
CID 107363634
3-N-butyl-5-ethoxybenzene-1,3-diamine
CID 80722072
3-N-[1-(2,4-dichlorophenyl)ethyl]-5-ethoxybenzene-1,3-diamine
CID 80726509
4-tert-butyl-N-[(3-chloro-4-fluorophenyl)methyl]aniline
CID 81143930

Frequently Asked Questions

What is the IUPAC name of 3-N-[(3-chloro-4-fluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine?
The IUPAC name of 3-N-[(3-chloro-4-fluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine (CID 80740146) is 3-N-[(3-chloro-4-fluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(3-chloro-4-fluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-[(3-chloro-4-fluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine is CCOc1cc(N)cc(NCc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 3-N-[(3-chloro-4-fluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine?
The InChIKey is MSQISSNYNPBFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2O/c1-2-20-13-7-11(18)6-12(8-13)19-9-10-3-4-15(17)14(16)5-10/h3-8,19H,2,9,18H2,1H3.
What are the key properties of 3-N-[(3-chloro-4-fluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine?
3-N-[(3-chloro-4-fluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine has a molecular weight of 294.76 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(3-chloro-4-fluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine is sourced from PubChem (CID 80740146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).