tert-butyl N-[4-[(4-hydroxyphenyl)methylamino]butan-2-yl]carbamate

C16H26N2O3 — CID 102809694

IUPACtert-butyl N-[4-[(4-hydroxyphenyl)methylamino]butan-2-yl]carbamate
SMILESCC(CCNCc1ccc(O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O3/c1-12(18-15(20)21-16(2,3)4)9-10-17-11-13-5-7-14(19)8-6-13/h5-8,12,17,19H,9-11H2,1-4H3,(H,18,20)
InChIKeyRIIXLJSHGQNSKP-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.79
Rot. Bonds6

About tert-butyl N-[4-[(4-hydroxyphenyl)methylamino]butan-2-yl]carbamate

tert-butyl N-[4-[(4-hydroxyphenyl)methylamino]butan-2-yl]carbamate (PubChem CID 102809694) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is tert-butyl N-[4-[(4-hydroxyphenyl)methylamino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(4-hydroxyphenyl)methylamino]butan-2-yl]carbamate
PubChem CID102809694
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Nametert-butyl N-[4-[(4-hydroxyphenyl)methylamino]butan-2-yl]carbamate
SMILESCC(CCNCc1ccc(O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O3/c1-12(18-15(20)21-16(2,3)4)9-10-17-11-13-5-7-14(19)8-6-13/h5-8,12,17,19H,9-11H2,1-4H3,(H,18,20)
InChIKeyRIIXLJSHGQNSKP-UHFFFAOYSA-N
XLogP2.79
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[(3,4-dihydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 102809695
tert-butyl N-[4-[(3-chloro-4-methylphenyl)methylamino]butan-2-yl]carbamate
CID 107246957
tert-butyl N-[4-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate
CID 103872031
tert-butyl N-[[4-[(3-methylbutylamino)methyl]phenyl]methyl]carbamate
CID 107244304
tert-butyl N-[2-[(4-hydroxyphenyl)methylamino]-2,3-dimethylbutyl]carbamate
CID 103953855
tert-butyl N-[2,2-difluoro-3-[(4-hydroxyphenyl)methylamino]propyl]carbamate
CID 102809780
tert-butyl N-[4-[(4-methyl-3-pyridinyl)methylamino]butan-2-yl]carbamate
CID 107247056
tert-butyl N-[4-[(2-ethylpyrazol-3-yl)methylamino]butan-2-yl]carbamate
CID 103845011
tert-butyl N-[4-[(3-chloro-2-fluorophenyl)methylamino]butan-2-yl]carbamate
CID 103761939
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate
CID 122389859
5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophene-3-carboxylic acid
CID 107246933
tert-butyl N-[1-[(4-hydroxy-3-methoxyphenyl)methylamino]propan-2-yl]carbamate
CID 107247978

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(4-hydroxyphenyl)methylamino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[(4-hydroxyphenyl)methylamino]butan-2-yl]carbamate (CID 102809694) is tert-butyl N-[4-[(4-hydroxyphenyl)methylamino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(4-hydroxyphenyl)methylamino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(4-hydroxyphenyl)methylamino]butan-2-yl]carbamate is CC(CCNCc1ccc(O)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[(4-hydroxyphenyl)methylamino]butan-2-yl]carbamate?
The InChIKey is RIIXLJSHGQNSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-12(18-15(20)21-16(2,3)4)9-10-17-11-13-5-7-14(19)8-6-13/h5-8,12,17,19H,9-11H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-[4-[(4-hydroxyphenyl)methylamino]butan-2-yl]carbamate?
tert-butyl N-[4-[(4-hydroxyphenyl)methylamino]butan-2-yl]carbamate has a molecular weight of 294.39 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(4-hydroxyphenyl)methylamino]butan-2-yl]carbamate is sourced from PubChem (CID 102809694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).