1-[(3S)-1-(4-bromophenyl)pyrrolidin-3-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]methanamine

C17H22BrN3O — CID 124694514

IUPAC1-[(3S)-1-(4-bromophenyl)pyrrolidin-3-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]methanamine
SMILESCc1noc(C)c1CNC[C@@H]1CCN(c2ccc(Br)cc2)C1
InChIInChI=1S/C17H22BrN3O/c1-12-17(13(2)22-20-12)10-19-9-14-7-8-21(11-14)16-5-3-15(18)4-6-16/h3-6,14,19H,7-11H2,1-2H3/t14-/m0/s1
InChIKeyBLRZFVQNKFWKGG-AWEZNQCLSA-N
MW364.29 g/mol
LogP3.67
Rot. Bonds5

About 1-[(3S)-1-(4-bromophenyl)pyrrolidin-3-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]methanamine

1-[(3S)-1-(4-bromophenyl)pyrrolidin-3-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]methanamine (PubChem CID 124694514) has the molecular formula C17H22BrN3O and a molecular weight of 364.29 g/mol. Its IUPAC name is 1-[(3S)-1-(4-bromophenyl)pyrrolidin-3-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(3S)-1-(4-bromophenyl)pyrrolidin-3-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]methanamine
PubChem CID124694514
Molecular FormulaC17H22BrN3O
Molecular Weight364.29 g/mol
Exact Mass363.09
IUPAC Name1-[(3S)-1-(4-bromophenyl)pyrrolidin-3-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]methanamine
SMILESCc1noc(C)c1CNC[C@@H]1CCN(c2ccc(Br)cc2)C1
InChIInChI=1S/C17H22BrN3O/c1-12-17(13(2)22-20-12)10-19-9-14-7-8-21(11-14)16-5-3-15(18)4-6-16/h3-6,14,19H,7-11H2,1-2H3/t14-/m0/s1
InChIKeyBLRZFVQNKFWKGG-AWEZNQCLSA-N
XLogP3.67
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-1-(4-bromophenyl)pyrrolidin-3-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 124696766
4-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]cyclohexan-1-ol
CID 106125172
1-[1-(3-bromophenyl)pyrrolidin-3-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine
CID 154841822
N-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-1-cyclohexylmethanamine
CID 66578383
1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea
CID 95326935
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-phenylpiperidin-4-amine
CID 103625283
3-[[[1-(4-bromophenyl)pyrrolidin-3-yl]methylamino]methyl]benzoic acid
CID 122030579
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-pyridin-4-ylpiperidin-4-amine
CID 79231652
1-[1-(4-chlorophenyl)pyrrolidin-3-yl]-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]methanamine
CID 51105336
(2R)-2-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]propanamide
CID 119860635
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[(6S)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
CID 95302274
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 103626255

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(4-bromophenyl)pyrrolidin-3-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]methanamine?
The IUPAC name of 1-[(3S)-1-(4-bromophenyl)pyrrolidin-3-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]methanamine (CID 124694514) is 1-[(3S)-1-(4-bromophenyl)pyrrolidin-3-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[(3S)-1-(4-bromophenyl)pyrrolidin-3-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-[(3S)-1-(4-bromophenyl)pyrrolidin-3-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]methanamine is Cc1noc(C)c1CNC[C@@H]1CCN(c2ccc(Br)cc2)C1.
What is the InChIKey of 1-[(3S)-1-(4-bromophenyl)pyrrolidin-3-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]methanamine?
The InChIKey is BLRZFVQNKFWKGG-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22BrN3O/c1-12-17(13(2)22-20-12)10-19-9-14-7-8-21(11-14)16-5-3-15(18)4-6-16/h3-6,14,19H,7-11H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[(3S)-1-(4-bromophenyl)pyrrolidin-3-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]methanamine?
1-[(3S)-1-(4-bromophenyl)pyrrolidin-3-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]methanamine has a molecular weight of 364.29 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(4-bromophenyl)pyrrolidin-3-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]methanamine is sourced from PubChem (CID 124694514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).