ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;hydrochloride

C16H19ClFN3O2 — CID 10020110

IUPACethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;hydrochloride
SMILESCCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N.Cl
InChIInChI=1S/C16H18FN3O2.ClH/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11;/h3-9,19H,2,10,18H2,1H3,(H,20,21);1H
InChIKeyIRTSOTYNVNKKNY-UHFFFAOYSA-N
MW339.80 g/mol
LogP4.01
Rot. Bonds5

About ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;hydrochloride

ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;hydrochloride (PubChem CID 10020110) has the molecular formula C16H19ClFN3O2 and a molecular weight of 339.80 g/mol. Its IUPAC name is ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;hydrochloride.

Molecular Properties

Compound Nameethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;hydrochloride
PubChem CID10020110
Molecular FormulaC16H19ClFN3O2
Molecular Weight339.80 g/mol
Exact Mass339.11
IUPAC Nameethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;hydrochloride
SMILESCCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N.Cl
InChIInChI=1S/C16H18FN3O2.ClH/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11;/h3-9,19H,2,10,18H2,1H3,(H,20,21);1H
InChIKeyIRTSOTYNVNKKNY-UHFFFAOYSA-N
XLogP4.01
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;phosphoric acid
CID 72548935
ethyl N-[2-amino-4-[(4-sulfanylphenyl)methylamino]phenyl]carbamate
CID 134493537
ethyl N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
CID 10269475
hexyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate
CID 137420687
ethyl N-[4-[(4-fluoroanilino)methyl]-2-methylphenyl]carbamate
CID 10266902
ethyl N-[2-amino-4-[(2-fluorophenyl)methylamino]phenyl]carbamate
CID 129011684
ethyl N-[2-(6-aminohexanoylamino)-4-[(4-fluorophenyl)methylamino]phenyl]carbamate
CID 167224940
ethyl N-[2-amino-4-[(3-chloro-4-methylanilino)methyl]phenyl]carbamate
CID 10019763
ethyl N-[2-amino-4-[(4-propan-2-ylanilino)methyl]phenyl]carbamate
CID 10336571
ethyl N-[2-amino-4-[(2-fluoroanilino)methyl]phenyl]carbamate
CID 11722512
ethyl N-[2-amino-4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate;2-fluoro-1-N-[(4-fluorophenyl)methyl]-4-methylbenzene-1,3-diamine;2-fluoro-4-methyl-1-N-[(3-methylphenyl)methyl]benzene-1,3-diamine;2-fluoro-4-methyl-1-N-[(4-methylphenyl)methyl]benzene-1,3-diamine;2-fluoro-4-methyl-1-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,3-diamine;methane
CID 162020812
ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]carbamate
CID 25271804

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;hydrochloride?
The IUPAC name of ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;hydrochloride (CID 10020110) is ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;hydrochloride.
What is the SMILES notation for ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;hydrochloride?
The canonical SMILES for ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;hydrochloride is CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N.Cl.
What is the InChIKey of ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;hydrochloride?
The InChIKey is IRTSOTYNVNKKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2.ClH/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11;/h3-9,19H,2,10,18H2,1H3,(H,20,21);1H.
What are the key properties of ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;hydrochloride?
ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;hydrochloride has a molecular weight of 339.80 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;hydrochloride is sourced from PubChem (CID 10020110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).