tert-butyl N-[1-[(2-hydroxy-5-methoxyphenyl)methylamino]butan-2-yl]carbamate

C17H28N2O4 — CID 107250677

IUPACtert-butyl N-[1-[(2-hydroxy-5-methoxyphenyl)methylamino]butan-2-yl]carbamate
SMILESCCC(CNCc1cc(OC)ccc1O)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O4/c1-6-13(19-16(21)23-17(2,3)4)11-18-10-12-9-14(22-5)7-8-15(12)20/h7-9,13,18,20H,6,10-11H2,1-5H3,(H,19,21)
InChIKeyNYJLXSDTYHOWIK-UHFFFAOYSA-N
MW324.42 g/mol
LogP2.79
Rot. Bonds7

About tert-butyl N-[1-[(2-hydroxy-5-methoxyphenyl)methylamino]butan-2-yl]carbamate

tert-butyl N-[1-[(2-hydroxy-5-methoxyphenyl)methylamino]butan-2-yl]carbamate (PubChem CID 107250677) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is tert-butyl N-[1-[(2-hydroxy-5-methoxyphenyl)methylamino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2-hydroxy-5-methoxyphenyl)methylamino]butan-2-yl]carbamate
PubChem CID107250677
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Nametert-butyl N-[1-[(2-hydroxy-5-methoxyphenyl)methylamino]butan-2-yl]carbamate
SMILESCCC(CNCc1cc(OC)ccc1O)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O4/c1-6-13(19-16(21)23-17(2,3)4)11-18-10-12-9-14(22-5)7-8-15(12)20/h7-9,13,18,20H,6,10-11H2,1-5H3,(H,19,21)
InChIKeyNYJLXSDTYHOWIK-UHFFFAOYSA-N
XLogP2.79
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(E)-4-[(2-hydroxy-5-methoxyphenyl)methylamino]but-2-enyl]carbamate
CID 107253246
tert-butyl N-[1-[(3,5-dibromo-4-hydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 107741164
tert-butyl N-[1-[(3-hydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 107250360
tert-butyl N-[(2S)-1-[(2,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-yl]carbamate
CID 95770355
4-methoxy-2-[(pentan-3-ylamino)methyl]phenol
CID 28611091
tert-butyl N-[1-[(3,5-difluoro-4-hydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 107250323
tert-butyl N-[1-[[3-(methoxymethyl)phenyl]methylamino]butan-2-yl]carbamate
CID 107250395
tert-butyl N-[1-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]butan-2-yl]carbamate
CID 107250486
tert-butyl N-[1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
CID 107250270
tert-butyl N-[(1R,2R)-2-[(2-hydroxy-5-methoxyphenyl)methylamino]cyclohexyl]carbamate
CID 90273225
2-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophen-2-yl]acetic acid
CID 107250155
tert-butyl N-[2-[(2-hydroxy-5-methoxyphenyl)methylamino]ethyl]-N-methylcarbamate
CID 103920808

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2-hydroxy-5-methoxyphenyl)methylamino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2-hydroxy-5-methoxyphenyl)methylamino]butan-2-yl]carbamate (CID 107250677) is tert-butyl N-[1-[(2-hydroxy-5-methoxyphenyl)methylamino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2-hydroxy-5-methoxyphenyl)methylamino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2-hydroxy-5-methoxyphenyl)methylamino]butan-2-yl]carbamate is CCC(CNCc1cc(OC)ccc1O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[(2-hydroxy-5-methoxyphenyl)methylamino]butan-2-yl]carbamate?
The InChIKey is NYJLXSDTYHOWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-6-13(19-16(21)23-17(2,3)4)11-18-10-12-9-14(22-5)7-8-15(12)20/h7-9,13,18,20H,6,10-11H2,1-5H3,(H,19,21).
What are the key properties of tert-butyl N-[1-[(2-hydroxy-5-methoxyphenyl)methylamino]butan-2-yl]carbamate?
tert-butyl N-[1-[(2-hydroxy-5-methoxyphenyl)methylamino]butan-2-yl]carbamate has a molecular weight of 324.42 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2-hydroxy-5-methoxyphenyl)methylamino]butan-2-yl]carbamate is sourced from PubChem (CID 107250677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).