tert-butyl N-[1-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropan-2-yl]carbamate

C16H25ClN2O3 — CID 103740291

IUPACtert-butyl N-[1-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropan-2-yl]carbamate
SMILESCC(C)(CNCc1cc(Cl)ccc1O)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25ClN2O3/c1-15(2,3)22-14(21)19-16(4,5)10-18-9-11-8-12(17)6-7-13(11)20/h6-8,18,20H,9-10H2,1-5H3,(H,19,21)
InChIKeyWKKXRCYLXOASFD-UHFFFAOYSA-N
MW328.84 g/mol
LogP3.44
Rot. Bonds5

About tert-butyl N-[1-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropan-2-yl]carbamate

tert-butyl N-[1-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropan-2-yl]carbamate (PubChem CID 103740291) has the molecular formula C16H25ClN2O3 and a molecular weight of 328.84 g/mol. Its IUPAC name is tert-butyl N-[1-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropan-2-yl]carbamate
PubChem CID103740291
Molecular FormulaC16H25ClN2O3
Molecular Weight328.84 g/mol
Exact Mass328.16
IUPAC Nametert-butyl N-[1-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropan-2-yl]carbamate
SMILESCC(C)(CNCc1cc(Cl)ccc1O)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25ClN2O3/c1-15(2,3)22-14(21)19-16(4,5)10-18-9-11-8-12(17)6-7-13(11)20/h6-8,18,20H,9-10H2,1-5H3,(H,19,21)
InChIKeyWKKXRCYLXOASFD-UHFFFAOYSA-N
XLogP3.44
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.84
LogP ≤ 53.44
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-[1-[(2,4-dichlorophenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 107249857
tert-butyl N-[3-[[(2,5-dichlorophenyl)methylamino]methyl]pentan-3-yl]carbamate
CID 114076155
tert-butyl N-[1-[(2-hydroxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 103740311
tert-butyl N-[2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate
CID 107254174
4-chloro-2-[(2,2-dimethylbutylamino)methyl]phenol
CID 103460689
tert-butyl N-[1-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 103761977
tert-butyl N-[3-[(5-bromo-2-hydroxyphenyl)methylamino]-2,2-difluoropropyl]carbamate
CID 107738048
tert-butyl N-[1-[(2-aminophenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 107249937
(2S)-3-(5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 174227166
tert-butyl N-[2-[4-chloro-2-(hydroxymethyl)phenyl]propan-2-yl]carbamate
CID 142690461
4-chloro-2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]phenol
CID 66179486
tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]-2-methylpropyl]carbamate
CID 103844995

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropan-2-yl]carbamate (CID 103740291) is tert-butyl N-[1-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropan-2-yl]carbamate is CC(C)(CNCc1cc(Cl)ccc1O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropan-2-yl]carbamate?
The InChIKey is WKKXRCYLXOASFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O3/c1-15(2,3)22-14(21)19-16(4,5)10-18-9-11-8-12(17)6-7-13(11)20/h6-8,18,20H,9-10H2,1-5H3,(H,19,21).
What are the key properties of tert-butyl N-[1-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropan-2-yl]carbamate?
tert-butyl N-[1-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropan-2-yl]carbamate has a molecular weight of 328.84 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropan-2-yl]carbamate is sourced from PubChem (CID 103740291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).