N-[(5-bromofuran-2-yl)methyl]-1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]methanamine

C15H20BrN3O2 — CID 167805309

IUPACN-[(5-bromofuran-2-yl)methyl]-1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]methanamine
SMILESCn1ccnc1[C@@H]1OCCC[C@H]1CNCc1ccc(Br)o1
InChIInChI=1S/C15H20BrN3O2/c1-19-7-6-18-15(19)14-11(3-2-8-20-14)9-17-10-12-4-5-13(16)21-12/h4-7,11,14,17H,2-3,8-10H2,1H3/t11-,14+/m0/s1
InChIKeyYPPKJIQPXJILLQ-SMDDNHRTSA-N
MW354.25 g/mol
LogP3.03
Rot. Bonds5

About N-[(5-bromofuran-2-yl)methyl]-1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]methanamine

N-[(5-bromofuran-2-yl)methyl]-1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]methanamine (PubChem CID 167805309) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is N-[(5-bromofuran-2-yl)methyl]-1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]methanamine.

Molecular Properties

Compound NameN-[(5-bromofuran-2-yl)methyl]-1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]methanamine
PubChem CID167805309
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC NameN-[(5-bromofuran-2-yl)methyl]-1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]methanamine
SMILESCn1ccnc1[C@@H]1OCCC[C@H]1CNCc1ccc(Br)o1
InChIInChI=1S/C15H20BrN3O2/c1-19-7-6-18-15(19)14-11(3-2-8-20-14)9-17-10-12-4-5-13(16)21-12/h4-7,11,14,17H,2-3,8-10H2,1H3/t11-,14+/m0/s1
InChIKeyYPPKJIQPXJILLQ-SMDDNHRTSA-N
XLogP3.03
TPSA52.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-cyclopentylpyrazol-3-yl)methyl]-1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]methanamine
CID 154761202
1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]methanamine
CID 154802200
N-[(1,5-dimethylbenzimidazol-2-yl)methyl]-1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]methanamine
CID 154762348
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]methanamine
CID 154800917
1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]methanamine
CID 154761426
(2S,3S)-N-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]-2-(1-methylimidazol-2-yl)oxan-3-amine
CID 129474459
4-N-cyclopropyl-6-N-[[(2R,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]methyl]pyrimidine-4,6-diamine
CID 154761150
N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]methanamine
CID 154761428
N-[[(2R,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]methyl]-1,6-naphthyridin-4-amine
CID 167941440
6-(2-methoxyethoxy)-N-[[(2R,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]methyl]pyridin-3-amine
CID 154761375
(2S,3S)-2-(1-methylimidazol-2-yl)-N-[(1-methylpyrrol-2-yl)methyl]oxan-3-amine
CID 128992705
1-(1-ethylpyrazol-4-yl)-N-[[(2R,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]methyl]ethanamine
CID 154761785

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromofuran-2-yl)methyl]-1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]methanamine?
The IUPAC name of N-[(5-bromofuran-2-yl)methyl]-1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]methanamine (CID 167805309) is N-[(5-bromofuran-2-yl)methyl]-1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]methanamine.
What is the SMILES notation for N-[(5-bromofuran-2-yl)methyl]-1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]methanamine?
The canonical SMILES for N-[(5-bromofuran-2-yl)methyl]-1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]methanamine is Cn1ccnc1[C@@H]1OCCC[C@H]1CNCc1ccc(Br)o1.
What is the InChIKey of N-[(5-bromofuran-2-yl)methyl]-1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]methanamine?
The InChIKey is YPPKJIQPXJILLQ-SMDDNHRTSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c1-19-7-6-18-15(19)14-11(3-2-8-20-14)9-17-10-12-4-5-13(16)21-12/h4-7,11,14,17H,2-3,8-10H2,1H3/t11-,14+/m0/s1.
What are the key properties of N-[(5-bromofuran-2-yl)methyl]-1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]methanamine?
N-[(5-bromofuran-2-yl)methyl]-1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]methanamine has a molecular weight of 354.25 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromofuran-2-yl)methyl]-1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxan-3-yl]methanamine is sourced from PubChem (CID 167805309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).