tert-butyl N-[2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate

C17H27ClN2O3 — CID 107254174

IUPACtert-butyl N-[2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate
SMILESCC(C)C(CNC(=O)OC(C)(C)C)NCc1cc(Cl)ccc1O
InChIInChI=1S/C17H27ClN2O3/c1-11(2)14(10-20-16(22)23-17(3,4)5)19-9-12-8-13(18)6-7-15(12)21/h6-8,11,14,19,21H,9-10H2,1-5H3,(H,20,22)
InChIKeyNSIAEKGARGVHJI-UHFFFAOYSA-N
MW342.87 g/mol
LogP3.68
Rot. Bonds6

About tert-butyl N-[2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate

tert-butyl N-[2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate (PubChem CID 107254174) has the molecular formula C17H27ClN2O3 and a molecular weight of 342.87 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate
PubChem CID107254174
Molecular FormulaC17H27ClN2O3
Molecular Weight342.87 g/mol
Exact Mass342.17
IUPAC Nametert-butyl N-[2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate
SMILESCC(C)C(CNC(=O)OC(C)(C)C)NCc1cc(Cl)ccc1O
InChIInChI=1S/C17H27ClN2O3/c1-11(2)14(10-20-16(22)23-17(3,4)5)19-9-12-8-13(18)6-7-15(12)21/h6-8,11,14,19,21H,9-10H2,1-5H3,(H,20,22)
InChIKeyNSIAEKGARGVHJI-UHFFFAOYSA-N
XLogP3.68
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]-3-methylbutyl]carbamate
CID 107254041
tert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate
CID 107686114
tert-butyl N-[2-[(2,5-dimethylthiophen-3-yl)methylamino]-3-methylbutyl]carbamate
CID 107254353
tert-butyl N-[1-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 103740291
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-3-methylbutyl]carbamate
CID 107254369
tert-butyl N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]carbamate
CID 102538086
4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 7146376
(2S)-3-(5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 174227166
tert-butyl N-[3-methyl-2-(propylamino)butyl]carbamate
CID 107254098
tert-butyl N-[3-(5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467081
tert-butyl N-[2-[(3-bromophenyl)methylamino]-3-methylbutyl]carbamate
CID 107253972
ethyl 2-[(5-chloro-2-hydroxyphenyl)methylamino]propanoate
CID 54960730

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate (CID 107254174) is tert-butyl N-[2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate is CC(C)C(CNC(=O)OC(C)(C)C)NCc1cc(Cl)ccc1O.
What is the InChIKey of tert-butyl N-[2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate?
The InChIKey is NSIAEKGARGVHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O3/c1-11(2)14(10-20-16(22)23-17(3,4)5)19-9-12-8-13(18)6-7-15(12)21/h6-8,11,14,19,21H,9-10H2,1-5H3,(H,20,22).
What are the key properties of tert-butyl N-[2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate?
tert-butyl N-[2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate has a molecular weight of 342.87 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate is sourced from PubChem (CID 107254174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).