ethyl N-[4-amino-5-(benzylamino)-2-fluorophenyl]carbamate

C16H18FN3O2 — CID 134112734

IUPACethyl N-[4-amino-5-(benzylamino)-2-fluorophenyl]carbamate
SMILESCCOC(=O)Nc1cc(NCc2ccccc2)c(N)cc1F
InChIInChI=1S/C16H18FN3O2/c1-2-22-16(21)20-14-9-15(13(18)8-12(14)17)19-10-11-6-4-3-5-7-11/h3-9,19H,2,10,18H2,1H3,(H,20,21)
InChIKeyPLUPZMNOEAJVEN-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.59
Rot. Bonds5

About ethyl N-[4-amino-5-(benzylamino)-2-fluorophenyl]carbamate

ethyl N-[4-amino-5-(benzylamino)-2-fluorophenyl]carbamate (PubChem CID 134112734) has the molecular formula C16H18FN3O2 and a molecular weight of 303.34 g/mol. Its IUPAC name is ethyl N-[4-amino-5-(benzylamino)-2-fluorophenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-amino-5-(benzylamino)-2-fluorophenyl]carbamate
PubChem CID134112734
Molecular FormulaC16H18FN3O2
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC Nameethyl N-[4-amino-5-(benzylamino)-2-fluorophenyl]carbamate
SMILESCCOC(=O)Nc1cc(NCc2ccccc2)c(N)cc1F
InChIInChI=1S/C16H18FN3O2/c1-2-22-16(21)20-14-9-15(13(18)8-12(14)17)19-10-11-6-4-3-5-7-11/h3-9,19H,2,10,18H2,1H3,(H,20,21)
InChIKeyPLUPZMNOEAJVEN-UHFFFAOYSA-N
XLogP3.59
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.59
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-[(2-fluoroanilino)methyl]phenyl]carbamate
CID 11722512
2-N-benzyl-4,5-difluorobenzene-1,2-diamine
CID 130536602
ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;hydrochloride
CID 10020110
ethyl N-[2-amino-4-[(2-fluorophenyl)methylamino]phenyl]carbamate
CID 129011684
ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;phosphoric acid
CID 72548935
ethyl 3-amino-4-(benzylamino)benzoate
CID 56828473
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
1-N-benzyl-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258625
1-N-benzyl-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 63591848
3-amino-4-(ethoxycarbonylamino)benzoic acid
CID 63117054
ethyl N-(5-bromo-2,4-difluorophenyl)carbamate
CID 102855180

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-amino-5-(benzylamino)-2-fluorophenyl]carbamate?
The IUPAC name of ethyl N-[4-amino-5-(benzylamino)-2-fluorophenyl]carbamate (CID 134112734) is ethyl N-[4-amino-5-(benzylamino)-2-fluorophenyl]carbamate.
What is the SMILES notation for ethyl N-[4-amino-5-(benzylamino)-2-fluorophenyl]carbamate?
The canonical SMILES for ethyl N-[4-amino-5-(benzylamino)-2-fluorophenyl]carbamate is CCOC(=O)Nc1cc(NCc2ccccc2)c(N)cc1F.
What is the InChIKey of ethyl N-[4-amino-5-(benzylamino)-2-fluorophenyl]carbamate?
The InChIKey is PLUPZMNOEAJVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2/c1-2-22-16(21)20-14-9-15(13(18)8-12(14)17)19-10-11-6-4-3-5-7-11/h3-9,19H,2,10,18H2,1H3,(H,20,21).
What are the key properties of ethyl N-[4-amino-5-(benzylamino)-2-fluorophenyl]carbamate?
ethyl N-[4-amino-5-(benzylamino)-2-fluorophenyl]carbamate has a molecular weight of 303.34 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-amino-5-(benzylamino)-2-fluorophenyl]carbamate is sourced from PubChem (CID 134112734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).