hexyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate

C20H26FN3O2 — CID 137420687

IUPAChexyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate
SMILESCCCCCCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N
InChIInChI=1S/C20H26FN3O2/c1-2-3-4-5-12-26-20(25)24-19-11-10-17(13-18(19)22)23-14-15-6-8-16(21)9-7-15/h6-11,13,23H,2-5,12,14,22H2,1H3,(H,24,25)
InChIKeyAPNJOMCSDNBJJG-UHFFFAOYSA-N
MW359.45 g/mol
LogP5.15
Rot. Bonds9

About hexyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate

hexyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate (PubChem CID 137420687) has the molecular formula C20H26FN3O2 and a molecular weight of 359.45 g/mol. Its IUPAC name is hexyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate.

Molecular Properties

Compound Namehexyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate
PubChem CID137420687
Molecular FormulaC20H26FN3O2
Molecular Weight359.45 g/mol
Exact Mass359.20
IUPAC Namehexyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate
SMILESCCCCCCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N
InChIInChI=1S/C20H26FN3O2/c1-2-3-4-5-12-26-20(25)24-19-11-10-17(13-18(19)22)23-14-15-6-8-16(21)9-7-15/h6-11,13,23H,2-5,12,14,22H2,1H3,(H,24,25)
InChIKeyAPNJOMCSDNBJJG-UHFFFAOYSA-N
XLogP5.15
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.45
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;hydrochloride
CID 10020110
ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;phosphoric acid
CID 72548935
octyl N-(2,4-diaminophenyl)carbamate
CID 22315946
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
ethyl N-[2-(6-aminohexanoylamino)-4-[(4-fluorophenyl)methylamino]phenyl]carbamate
CID 167224940
butyl N-(3-amino-4-fluorophenyl)carbamate
CID 150760184
ethyl N-[4-[(4-fluoroanilino)methyl]-2-methylphenyl]carbamate
CID 10266902
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
4-fluoro-N-[(4-heptoxyphenyl)methyl]aniline
CID 54796471
ethyl N-[2-amino-4-[(2-fluorophenyl)methylamino]phenyl]carbamate
CID 129011684
N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-7-(4-fluorophenyl)heptanamide
CID 154663608

Frequently Asked Questions

What is the IUPAC name of hexyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate?
The IUPAC name of hexyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate (CID 137420687) is hexyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate.
What is the SMILES notation for hexyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate?
The canonical SMILES for hexyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate is CCCCCCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N.
What is the InChIKey of hexyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate?
The InChIKey is APNJOMCSDNBJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2/c1-2-3-4-5-12-26-20(25)24-19-11-10-17(13-18(19)22)23-14-15-6-8-16(21)9-7-15/h6-11,13,23H,2-5,12,14,22H2,1H3,(H,24,25).
What are the key properties of hexyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate?
hexyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate has a molecular weight of 359.45 g/mol, XLogP of 5.15, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate is sourced from PubChem (CID 137420687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).