tert-butyl N-[4-[(4-methyl-3-pyridinyl)methylamino]butan-2-yl]carbamate

C16H27N3O2 — CID 107247056

IUPACtert-butyl N-[4-[(4-methyl-3-pyridinyl)methylamino]butan-2-yl]carbamate
SMILESCc1ccncc1CNCCC(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H27N3O2/c1-12-6-8-17-10-14(12)11-18-9-7-13(2)19-15(20)21-16(3,4)5/h6,8,10,13,18H,7,9,11H2,1-5H3,(H,19,20)
InChIKeyZJCXLKVUIHZFTD-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.78
Rot. Bonds6

About tert-butyl N-[4-[(4-methyl-3-pyridinyl)methylamino]butan-2-yl]carbamate

tert-butyl N-[4-[(4-methyl-3-pyridinyl)methylamino]butan-2-yl]carbamate (PubChem CID 107247056) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is tert-butyl N-[4-[(4-methyl-3-pyridinyl)methylamino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(4-methyl-3-pyridinyl)methylamino]butan-2-yl]carbamate
PubChem CID107247056
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Nametert-butyl N-[4-[(4-methyl-3-pyridinyl)methylamino]butan-2-yl]carbamate
SMILESCc1ccncc1CNCCC(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H27N3O2/c1-12-6-8-17-10-14(12)11-18-9-7-13(2)19-15(20)21-16(3,4)5/h6,8,10,13,18H,7,9,11H2,1-5H3,(H,19,20)
InChIKeyZJCXLKVUIHZFTD-UHFFFAOYSA-N
XLogP2.78
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.78
H-Bond Donors ≤ 52
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-[3-methyl-2-[[(4-methyl-3-pyridinyl)methylamino]methyl]butyl]carbamate
CID 107442879
tert-butyl N-[2-methyl-2-[(4-methyl-3-pyridinyl)methylamino]propyl]carbamate
CID 107249231
tert-butyl N-[4-[(3-chloro-4-methylphenyl)methylamino]butan-2-yl]carbamate
CID 107246957
tert-butyl N-[4-[(4-hydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 102809694
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
tert-butyl N-[4-[(3,4-dihydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 102809695
tert-butyl N-[1-[4-(dimethoxymethyl)-3-pyridinyl]propan-2-yl]carbamate
CID 169013132
tert-butyl N-[4-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate
CID 103872031
methyl 2-hydroxy-2-methyl-3-[(4-methyl-3-pyridinyl)methylamino]propanoate
CID 114955525
tert-butyl N-[(2R)-4-[(4-methylpyrimidin-2-yl)amino]butan-2-yl]carbamate
CID 97214902
tert-butyl N-[4-[(1-propylimidazol-2-yl)methylamino]butan-2-yl]carbamate
CID 107246928

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(4-methyl-3-pyridinyl)methylamino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[(4-methyl-3-pyridinyl)methylamino]butan-2-yl]carbamate (CID 107247056) is tert-butyl N-[4-[(4-methyl-3-pyridinyl)methylamino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(4-methyl-3-pyridinyl)methylamino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(4-methyl-3-pyridinyl)methylamino]butan-2-yl]carbamate is Cc1ccncc1CNCCC(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[(4-methyl-3-pyridinyl)methylamino]butan-2-yl]carbamate?
The InChIKey is ZJCXLKVUIHZFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-12-6-8-17-10-14(12)11-18-9-7-13(2)19-15(20)21-16(3,4)5/h6,8,10,13,18H,7,9,11H2,1-5H3,(H,19,20).
What are the key properties of tert-butyl N-[4-[(4-methyl-3-pyridinyl)methylamino]butan-2-yl]carbamate?
tert-butyl N-[4-[(4-methyl-3-pyridinyl)methylamino]butan-2-yl]carbamate has a molecular weight of 293.41 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(4-methyl-3-pyridinyl)methylamino]butan-2-yl]carbamate is sourced from PubChem (CID 107247056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).