tert-butyl N-[[2-[(2-amino-4-chlorophenyl)-hydroxymethyl]phenyl]methylamino]carbamate

C19H24ClN3O3 — CID 174422202

IUPACtert-butyl N-[[2-[(2-amino-4-chlorophenyl)-hydroxymethyl]phenyl]methylamino]carbamate
SMILESCC(C)(C)OC(=O)NNCc1ccccc1C(O)c1ccc(Cl)cc1N
InChIInChI=1S/C19H24ClN3O3/c1-19(2,3)26-18(25)23-22-11-12-6-4-5-7-14(12)17(24)15-9-8-13(20)10-16(15)21/h4-10,17,22,24H,11,21H2,1-3H3,(H,23,25)
InChIKeyZJNRNBNKFWCIGX-UHFFFAOYSA-N
MW377.87 g/mol
LogP3.53
Rot. Bonds5

About tert-butyl N-[[2-[(2-amino-4-chlorophenyl)-hydroxymethyl]phenyl]methylamino]carbamate

tert-butyl N-[[2-[(2-amino-4-chlorophenyl)-hydroxymethyl]phenyl]methylamino]carbamate (PubChem CID 174422202) has the molecular formula C19H24ClN3O3 and a molecular weight of 377.87 g/mol. Its IUPAC name is tert-butyl N-[[2-[(2-amino-4-chlorophenyl)-hydroxymethyl]phenyl]methylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[(2-amino-4-chlorophenyl)-hydroxymethyl]phenyl]methylamino]carbamate
PubChem CID174422202
Molecular FormulaC19H24ClN3O3
Molecular Weight377.87 g/mol
Exact Mass377.15
IUPAC Nametert-butyl N-[[2-[(2-amino-4-chlorophenyl)-hydroxymethyl]phenyl]methylamino]carbamate
SMILESCC(C)(C)OC(=O)NNCc1ccccc1C(O)c1ccc(Cl)cc1N
InChIInChI=1S/C19H24ClN3O3/c1-19(2,3)26-18(25)23-22-11-12-6-4-5-7-14(12)17(24)15-9-8-13(20)10-16(15)21/h4-10,17,22,24H,11,21H2,1-3H3,(H,23,25)
InChIKeyZJNRNBNKFWCIGX-UHFFFAOYSA-N
XLogP3.53
TPSA96.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[(2-amino-4-chlorophenyl)-hydroxymethyl]phenyl]methylamino]carbamate?
The IUPAC name of tert-butyl N-[[2-[(2-amino-4-chlorophenyl)-hydroxymethyl]phenyl]methylamino]carbamate (CID 174422202) is tert-butyl N-[[2-[(2-amino-4-chlorophenyl)-hydroxymethyl]phenyl]methylamino]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[(2-amino-4-chlorophenyl)-hydroxymethyl]phenyl]methylamino]carbamate?
The canonical SMILES for tert-butyl N-[[2-[(2-amino-4-chlorophenyl)-hydroxymethyl]phenyl]methylamino]carbamate is CC(C)(C)OC(=O)NNCc1ccccc1C(O)c1ccc(Cl)cc1N.
What is the InChIKey of tert-butyl N-[[2-[(2-amino-4-chlorophenyl)-hydroxymethyl]phenyl]methylamino]carbamate?
The InChIKey is ZJNRNBNKFWCIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O3/c1-19(2,3)26-18(25)23-22-11-12-6-4-5-7-14(12)17(24)15-9-8-13(20)10-16(15)21/h4-10,17,22,24H,11,21H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl N-[[2-[(2-amino-4-chlorophenyl)-hydroxymethyl]phenyl]methylamino]carbamate?
tert-butyl N-[[2-[(2-amino-4-chlorophenyl)-hydroxymethyl]phenyl]methylamino]carbamate has a molecular weight of 377.87 g/mol, XLogP of 3.53, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[(2-amino-4-chlorophenyl)-hydroxymethyl]phenyl]methylamino]carbamate is sourced from PubChem (CID 174422202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).