benzyl N-[(3-aminophenyl)methyl]carbamate;[3-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methanamine

C24H24F3N7O2 — CID 159124461

IUPACbenzyl N-[(3-aminophenyl)methyl]carbamate;[3-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methanamine
SMILESNCc1cccc(-n2nnnc2C(F)(F)F)c1.Nc1cccc(CNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C15H16N2O2.C9H8F3N5/c16-14-8-4-7-13(9-14)10-17-15(18)19-11-12-5-2-1-3-6-12;10-9(11,12)8-14-15-16-17(8)7-3-1-2-6(4-7)5-13/h1-9H,10-11,16H2,(H,17,18);1-4H,5,13H2
InChIKeyKGCMNVUUSXOXDE-UHFFFAOYSA-N
MW499.50 g/mol
LogP3.84
Rot. Bonds6

About benzyl N-[(3-aminophenyl)methyl]carbamate;[3-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methanamine

benzyl N-[(3-aminophenyl)methyl]carbamate;[3-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methanamine (PubChem CID 159124461) has the molecular formula C24H24F3N7O2 and a molecular weight of 499.50 g/mol. Its IUPAC name is benzyl N-[(3-aminophenyl)methyl]carbamate;[3-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methanamine.

Molecular Properties

Compound Namebenzyl N-[(3-aminophenyl)methyl]carbamate;[3-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methanamine
PubChem CID159124461
Molecular FormulaC24H24F3N7O2
Molecular Weight499.50 g/mol
Exact Mass499.19
IUPAC Namebenzyl N-[(3-aminophenyl)methyl]carbamate;[3-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methanamine
SMILESNCc1cccc(-n2nnnc2C(F)(F)F)c1.Nc1cccc(CNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C15H16N2O2.C9H8F3N5/c16-14-8-4-7-13(9-14)10-17-15(18)19-11-12-5-2-1-3-6-12;10-9(11,12)8-14-15-16-17(8)7-3-1-2-6(4-7)5-13/h1-9H,10-11,16H2,(H,17,18);1-4H,5,13H2
InChIKeyKGCMNVUUSXOXDE-UHFFFAOYSA-N
XLogP3.84
TPSA133.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3-aminophenyl)methyl]carbamate;[3-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methanamine?
The IUPAC name of benzyl N-[(3-aminophenyl)methyl]carbamate;[3-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methanamine (CID 159124461) is benzyl N-[(3-aminophenyl)methyl]carbamate;[3-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methanamine.
What is the SMILES notation for benzyl N-[(3-aminophenyl)methyl]carbamate;[3-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methanamine?
The canonical SMILES for benzyl N-[(3-aminophenyl)methyl]carbamate;[3-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methanamine is NCc1cccc(-n2nnnc2C(F)(F)F)c1.Nc1cccc(CNC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[(3-aminophenyl)methyl]carbamate;[3-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methanamine?
The InChIKey is KGCMNVUUSXOXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2.C9H8F3N5/c16-14-8-4-7-13(9-14)10-17-15(18)19-11-12-5-2-1-3-6-12;10-9(11,12)8-14-15-16-17(8)7-3-1-2-6(4-7)5-13/h1-9H,10-11,16H2,(H,17,18);1-4H,5,13H2.
What are the key properties of benzyl N-[(3-aminophenyl)methyl]carbamate;[3-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methanamine?
benzyl N-[(3-aminophenyl)methyl]carbamate;[3-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methanamine has a molecular weight of 499.50 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3-aminophenyl)methyl]carbamate;[3-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methanamine is sourced from PubChem (CID 159124461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).