tert-butyl N-[3-(4,5-diamino-2-methylphenyl)-2,3-dihydroxypropyl]carbamate

C15H25N3O4 — CID 170832087

IUPACtert-butyl N-[3-(4,5-diamino-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCc1cc(N)c(N)cc1C(O)C(O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H25N3O4/c1-8-5-10(16)11(17)6-9(8)13(20)12(19)7-18-14(21)22-15(2,3)4/h5-6,12-13,19-20H,7,16-17H2,1-4H3,(H,18,21)
InChIKeyBUMHYJFBKMRKMO-UHFFFAOYSA-N
MW311.38 g/mol
LogP1.08
Rot. Bonds4

About tert-butyl N-[3-(4,5-diamino-2-methylphenyl)-2,3-dihydroxypropyl]carbamate

tert-butyl N-[3-(4,5-diamino-2-methylphenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 170832087) has the molecular formula C15H25N3O4 and a molecular weight of 311.38 g/mol. Its IUPAC name is tert-butyl N-[3-(4,5-diamino-2-methylphenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4,5-diamino-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID170832087
Molecular FormulaC15H25N3O4
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Nametert-butyl N-[3-(4,5-diamino-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCc1cc(N)c(N)cc1C(O)C(O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H25N3O4/c1-8-5-10(16)11(17)6-9(8)13(20)12(19)7-18-14(21)22-15(2,3)4/h5-6,12-13,19-20H,7,16-17H2,1-4H3,(H,18,21)
InChIKeyBUMHYJFBKMRKMO-UHFFFAOYSA-N
XLogP1.08
TPSA130.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(2,5-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831671
3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methylbenzoic acid
CID 170832420
tert-butyl N-[2,3-dihydroxy-3-(4-hydroxy-2-methylphenyl)propyl]carbamate
CID 170831737
tert-butyl N-[3-(4-amino-2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832195
tert-butyl N-[3-(4-amino-2-chloro-3-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832134
tert-butyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832172
tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831663
methyl 5-amino-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 170832798
tert-butyl N-[3-(4-amino-3-ethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832155
tert-butyl N-[2,3-dihydroxy-3-(2-methoxy-4-methylphenyl)propyl]carbamate
CID 170832048
tert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832186
tert-butyl N-[3-(5-amino-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832499

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4,5-diamino-2-methylphenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4,5-diamino-2-methylphenyl)-2,3-dihydroxypropyl]carbamate (CID 170832087) is tert-butyl N-[3-(4,5-diamino-2-methylphenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4,5-diamino-2-methylphenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4,5-diamino-2-methylphenyl)-2,3-dihydroxypropyl]carbamate is Cc1cc(N)c(N)cc1C(O)C(O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(4,5-diamino-2-methylphenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is BUMHYJFBKMRKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4/c1-8-5-10(16)11(17)6-9(8)13(20)12(19)7-18-14(21)22-15(2,3)4/h5-6,12-13,19-20H,7,16-17H2,1-4H3,(H,18,21).
What are the key properties of tert-butyl N-[3-(4,5-diamino-2-methylphenyl)-2,3-dihydroxypropyl]carbamate?
tert-butyl N-[3-(4,5-diamino-2-methylphenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 311.38 g/mol, XLogP of 1.08, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4,5-diamino-2-methylphenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170832087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).