tert-butyl N-[1-[3-(3-aminopropyl)imidazol-4-yl]ethyl]carbamate

C13H24N4O2 — CID 114704397

IUPACtert-butyl N-[1-[3-(3-aminopropyl)imidazol-4-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1cncn1CCCN
InChIInChI=1S/C13H24N4O2/c1-10(16-12(18)19-13(2,3)4)11-8-15-9-17(11)7-5-6-14/h8-10H,5-7,14H2,1-4H3,(H,16,18)
InChIKeyKCYSKQJRDJLTNR-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.82
Rot. Bonds5

About tert-butyl N-[1-[3-(3-aminopropyl)imidazol-4-yl]ethyl]carbamate

tert-butyl N-[1-[3-(3-aminopropyl)imidazol-4-yl]ethyl]carbamate (PubChem CID 114704397) has the molecular formula C13H24N4O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(3-aminopropyl)imidazol-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-(3-aminopropyl)imidazol-4-yl]ethyl]carbamate
PubChem CID114704397
Molecular FormulaC13H24N4O2
Molecular Weight268.36 g/mol
Exact Mass268.19
IUPAC Nametert-butyl N-[1-[3-(3-aminopropyl)imidazol-4-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1cncn1CCCN
InChIInChI=1S/C13H24N4O2/c1-10(16-12(18)19-13(2,3)4)11-8-15-9-17(11)7-5-6-14/h8-10H,5-7,14H2,1-4H3,(H,16,18)
InChIKeyKCYSKQJRDJLTNR-UHFFFAOYSA-N
XLogP1.82
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1R)-1-(3-butylimidazol-4-yl)ethyl]carbamate
CID 114986110
tert-butyl N-[1-[3-(4-methoxybutyl)imidazol-4-yl]ethyl]carbamate
CID 114704717
tert-butyl N-[1-[3-(3-methylbutyl)imidazol-4-yl]ethyl]carbamate
CID 114702803
tert-butyl N-[(1R)-1-[3-(3-methylbutyl)imidazol-4-yl]ethyl]carbamate
CID 114986113
tert-butyl N-[(1R)-1-(3-ethylimidazol-4-yl)ethyl]carbamate
CID 114986134
methyl 3-[5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]propanoate
CID 114986247
tert-butyl N-[(1S)-1-[3-(3-butoxypropyl)imidazol-4-yl]ethyl]carbamate
CID 104943758
tert-butyl N-[(1R)-1-[3-(2,2-dimethylpropyl)imidazol-4-yl]ethyl]carbamate
CID 114986245
tert-butyl N-[(1S)-1-[3-[3-oxo-3-(propan-2-ylamino)propyl]imidazol-4-yl]ethyl]carbamate
CID 104943645
tert-butyl N-[1-(3-prop-2-ynylimidazol-4-yl)ethyl]carbamate
CID 114704246
tert-butyl N-[(1S)-1-[3-(2,3-dimethylbutyl)imidazol-4-yl]ethyl]carbamate
CID 114986323
tert-butyl N-[(1S)-1-[3-[2-[ethyl(methyl)amino]ethyl]imidazol-4-yl]ethyl]carbamate
CID 114986278

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(3-aminopropyl)imidazol-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-(3-aminopropyl)imidazol-4-yl]ethyl]carbamate (CID 114704397) is tert-butyl N-[1-[3-(3-aminopropyl)imidazol-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-(3-aminopropyl)imidazol-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-(3-aminopropyl)imidazol-4-yl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1cncn1CCCN.
What is the InChIKey of tert-butyl N-[1-[3-(3-aminopropyl)imidazol-4-yl]ethyl]carbamate?
The InChIKey is KCYSKQJRDJLTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2/c1-10(16-12(18)19-13(2,3)4)11-8-15-9-17(11)7-5-6-14/h8-10H,5-7,14H2,1-4H3,(H,16,18).
What are the key properties of tert-butyl N-[1-[3-(3-aminopropyl)imidazol-4-yl]ethyl]carbamate?
tert-butyl N-[1-[3-(3-aminopropyl)imidazol-4-yl]ethyl]carbamate has a molecular weight of 268.36 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-(3-aminopropyl)imidazol-4-yl]ethyl]carbamate is sourced from PubChem (CID 114704397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).