tert-butyl N-[1-[(1-tert-butyltriazol-4-yl)methylamino]butan-2-yl]carbamate

C16H31N5O2 — CID 107250505

IUPACtert-butyl N-[1-[(1-tert-butyltriazol-4-yl)methylamino]butan-2-yl]carbamate
SMILESCCC(CNCc1cn(C(C)(C)C)nn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H31N5O2/c1-8-12(18-14(22)23-16(5,6)7)9-17-10-13-11-21(20-19-13)15(2,3)4/h11-12,17H,8-10H2,1-7H3,(H,18,22)
InChIKeyQXPFVGWHKXYUSF-UHFFFAOYSA-N
MW325.46 g/mol
LogP2.43
Rot. Bonds6

About tert-butyl N-[1-[(1-tert-butyltriazol-4-yl)methylamino]butan-2-yl]carbamate

tert-butyl N-[1-[(1-tert-butyltriazol-4-yl)methylamino]butan-2-yl]carbamate (PubChem CID 107250505) has the molecular formula C16H31N5O2 and a molecular weight of 325.46 g/mol. Its IUPAC name is tert-butyl N-[1-[(1-tert-butyltriazol-4-yl)methylamino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(1-tert-butyltriazol-4-yl)methylamino]butan-2-yl]carbamate
PubChem CID107250505
Molecular FormulaC16H31N5O2
Molecular Weight325.46 g/mol
Exact Mass325.25
IUPAC Nametert-butyl N-[1-[(1-tert-butyltriazol-4-yl)methylamino]butan-2-yl]carbamate
SMILESCCC(CNCc1cn(C(C)(C)C)nn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H31N5O2/c1-8-12(18-14(22)23-16(5,6)7)9-17-10-13-11-21(20-19-13)15(2,3)4/h11-12,17H,8-10H2,1-7H3,(H,18,22)
InChIKeyQXPFVGWHKXYUSF-UHFFFAOYSA-N
XLogP2.43
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-[(1-tert-butylpyrazol-4-yl)methylamino]butan-2-yl]carbamate
CID 107250458
tert-butyl 2-[(1-tert-butyltriazol-4-yl)methylamino]acetate
CID 103399286
tert-butyl N-[1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
CID 107250270
tert-butyl N-[2-[(1-tert-butyltriazol-4-yl)methylamino]-2-methylpropyl]carbamate
CID 103527141
tert-butyl N-[1-(1,3-thiazol-2-ylmethylamino)butan-2-yl]carbamate
CID 107250464
tert-butyl N-[1-[(3,5-difluoro-4-hydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 107250323
2-[[(1-tert-butyltriazol-4-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122128001
3-[(1-tert-butyltriazol-4-yl)methylamino]propane-1,2-diol
CID 103399191
tert-butyl N-[1-[(1-methylpyrrol-2-yl)methylamino]butan-2-yl]carbamate
CID 107250372
2-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophen-2-yl]acetic acid
CID 107250155
tert-butyl N-[1-[(3,5-dibromo-4-hydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 107741164
tert-butyl N-[1-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]butan-2-yl]carbamate
CID 107250486

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(1-tert-butyltriazol-4-yl)methylamino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(1-tert-butyltriazol-4-yl)methylamino]butan-2-yl]carbamate (CID 107250505) is tert-butyl N-[1-[(1-tert-butyltriazol-4-yl)methylamino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(1-tert-butyltriazol-4-yl)methylamino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(1-tert-butyltriazol-4-yl)methylamino]butan-2-yl]carbamate is CCC(CNCc1cn(C(C)(C)C)nn1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[(1-tert-butyltriazol-4-yl)methylamino]butan-2-yl]carbamate?
The InChIKey is QXPFVGWHKXYUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O2/c1-8-12(18-14(22)23-16(5,6)7)9-17-10-13-11-21(20-19-13)15(2,3)4/h11-12,17H,8-10H2,1-7H3,(H,18,22).
What are the key properties of tert-butyl N-[1-[(1-tert-butyltriazol-4-yl)methylamino]butan-2-yl]carbamate?
tert-butyl N-[1-[(1-tert-butyltriazol-4-yl)methylamino]butan-2-yl]carbamate has a molecular weight of 325.46 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(1-tert-butyltriazol-4-yl)methylamino]butan-2-yl]carbamate is sourced from PubChem (CID 107250505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).