tert-butyl N-[7-(aminomethyl)-3H-benzimidazol-5-yl]carbamate

C13H18N4O2 — CID 142493312

IUPACtert-butyl N-[7-(aminomethyl)-3H-benzimidazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CN)c2nc[nH]c2c1
InChIInChI=1S/C13H18N4O2/c1-13(2,3)19-12(18)17-9-4-8(6-14)11-10(5-9)15-7-16-11/h4-5,7H,6,14H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyXUPOFVRQWLNEFZ-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.37
Rot. Bonds2

About tert-butyl N-[7-(aminomethyl)-3H-benzimidazol-5-yl]carbamate

tert-butyl N-[7-(aminomethyl)-3H-benzimidazol-5-yl]carbamate (PubChem CID 142493312) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is tert-butyl N-[7-(aminomethyl)-3H-benzimidazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-(aminomethyl)-3H-benzimidazol-5-yl]carbamate
PubChem CID142493312
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Nametert-butyl N-[7-(aminomethyl)-3H-benzimidazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CN)c2nc[nH]c2c1
InChIInChI=1S/C13H18N4O2/c1-13(2,3)19-12(18)17-9-4-8(6-14)11-10(5-9)15-7-16-11/h4-5,7H,6,14H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyXUPOFVRQWLNEFZ-UHFFFAOYSA-N
XLogP2.37
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-(aminomethyl)-4-ethoxyphenyl]carbamate
CID 63755474
tert-butyl N-(1H-imidazo[4,5-c]pyridin-4-yl)carbamate
CID 70964464
tert-butyl N-[4-(aminomethyl)-3-chlorophenyl]carbamate
CID 22467470
tert-butyl N-(4-amino-3,5-diiodophenyl)carbamate
CID 15273422
tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 123753749
tert-butyl N-[2-(aminomethyl)-1H-indol-5-yl]carbamate
CID 83825817
tert-butyl N-(3,5-dinitrosophenyl)carbamate
CID 129228787
tert-butyl N-(2,6-dibromo-4-pyridinyl)carbamate
CID 121232345
tert-butyl N-[6-(ethoxycarbonylamino)-1H-indol-4-yl]carbamate
CID 170985086
4-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobutanoic acid
CID 147264482
tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane
CID 143766104
tert-butyl N-[4-(aminomethyl)-2,6-dideuteriophenyl]carbamate
CID 132507033

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-(aminomethyl)-3H-benzimidazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[7-(aminomethyl)-3H-benzimidazol-5-yl]carbamate (CID 142493312) is tert-butyl N-[7-(aminomethyl)-3H-benzimidazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-(aminomethyl)-3H-benzimidazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-(aminomethyl)-3H-benzimidazol-5-yl]carbamate is CC(C)(C)OC(=O)Nc1cc(CN)c2nc[nH]c2c1.
What is the InChIKey of tert-butyl N-[7-(aminomethyl)-3H-benzimidazol-5-yl]carbamate?
The InChIKey is XUPOFVRQWLNEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-13(2,3)19-12(18)17-9-4-8(6-14)11-10(5-9)15-7-16-11/h4-5,7H,6,14H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of tert-butyl N-[7-(aminomethyl)-3H-benzimidazol-5-yl]carbamate?
tert-butyl N-[7-(aminomethyl)-3H-benzimidazol-5-yl]carbamate has a molecular weight of 262.31 g/mol, XLogP of 2.37, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-(aminomethyl)-3H-benzimidazol-5-yl]carbamate is sourced from PubChem (CID 142493312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).