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

C16H30N4O2 — CID 107246928

IUPACtert-butyl N-[4-[(1-propylimidazol-2-yl)methylamino]butan-2-yl]carbamate
SMILESCCCn1ccnc1CNCCC(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H30N4O2/c1-6-10-20-11-9-18-14(20)12-17-8-7-13(2)19-15(21)22-16(3,4)5/h9,11,13,17H,6-8,10,12H2,1-5H3,(H,19,21)
InChIKeyFRNUGTCNIAOBFL-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.69
Rot. Bonds8

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

tert-butyl N-[4-[(1-propylimidazol-2-yl)methylamino]butan-2-yl]carbamate (PubChem CID 107246928) has the molecular formula C16H30N4O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is tert-butyl N-[4-[(1-propylimidazol-2-yl)methylamino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(1-propylimidazol-2-yl)methylamino]butan-2-yl]carbamate
PubChem CID107246928
Molecular FormulaC16H30N4O2
Molecular Weight310.44 g/mol
Exact Mass310.24
IUPAC Nametert-butyl N-[4-[(1-propylimidazol-2-yl)methylamino]butan-2-yl]carbamate
SMILESCCCn1ccnc1CNCCC(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H30N4O2/c1-6-10-20-11-9-18-14(20)12-17-8-7-13(2)19-15(21)22-16(3,4)5/h9,11,13,17H,6-8,10,12H2,1-5H3,(H,19,21)
InChIKeyFRNUGTCNIAOBFL-UHFFFAOYSA-N
XLogP2.69
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-methyl-1-[(1-propylimidazol-2-yl)methylamino]butan-2-yl]carbamate
CID 107248747
tert-butyl N-[1-[[(1-propylimidazol-2-yl)methylamino]methyl]cyclobutyl]carbamate
CID 107243289
3-(1-butylimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881395
tert-butyl N-[4-[(2-ethylpyrazol-3-yl)methylamino]butan-2-yl]carbamate
CID 103845011
tert-butyl N-[4-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate
CID 103872031
5-methyl-N-[(1-propylimidazol-2-yl)methyl]hexan-1-amine
CID 115325223
tert-butyl N-[4-[(4-hydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 102809694
N'-[(1-propylimidazol-2-yl)methyl]ethane-1,2-diamine
CID 62957721
N,2,2-trimethyl-3-[(1-propylimidazol-2-yl)methylamino]propanamide
CID 114167139
tert-butyl N-[2-[(1-ethylimidazol-2-yl)methylamino]ethyl]-N-propylcarbamate
CID 103846730
N-[(2-methylpropan-2-yl)oxy]-1-(1-propylimidazol-2-yl)methanamine
CID 82720219
methyl N-[4-[(1-propylimidazol-2-yl)methylamino]phenyl]carbamate
CID 62956308

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(1-propylimidazol-2-yl)methylamino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[(1-propylimidazol-2-yl)methylamino]butan-2-yl]carbamate (CID 107246928) is tert-butyl N-[4-[(1-propylimidazol-2-yl)methylamino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(1-propylimidazol-2-yl)methylamino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(1-propylimidazol-2-yl)methylamino]butan-2-yl]carbamate is CCCn1ccnc1CNCCC(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[(1-propylimidazol-2-yl)methylamino]butan-2-yl]carbamate?
The InChIKey is FRNUGTCNIAOBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O2/c1-6-10-20-11-9-18-14(20)12-17-8-7-13(2)19-15(21)22-16(3,4)5/h9,11,13,17H,6-8,10,12H2,1-5H3,(H,19,21).
What are the key properties of tert-butyl N-[4-[(1-propylimidazol-2-yl)methylamino]butan-2-yl]carbamate?
tert-butyl N-[4-[(1-propylimidazol-2-yl)methylamino]butan-2-yl]carbamate has a molecular weight of 310.44 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(1-propylimidazol-2-yl)methylamino]butan-2-yl]carbamate is sourced from PubChem (CID 107246928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).