(1R,4S)-N-[[2-(2,4-dichlorophenyl)-1,3-oxazol-4-yl]methyl]bicyclo[2.2.1]heptan-2-amine

C17H18Cl2N2O — CID 56665399

IUPAC(1R,4S)-N-[[2-(2,4-dichlorophenyl)-1,3-oxazol-4-yl]methyl]bicyclo[2.2.1]heptan-2-amine
SMILESClc1ccc(-c2nc(CNC3C[C@H]4CC[C@@H]3C4)co2)c(Cl)c1
InChIInChI=1S/C17H18Cl2N2O/c18-12-3-4-14(15(19)7-12)17-21-13(9-22-17)8-20-16-6-10-1-2-11(16)5-10/h3-4,7,9-11,16,20H,1-2,5-6,8H2/t10-,11+,16?/m0/s1
InChIKeyXCKKTSDUNPCBLA-BBXPGFNESA-N
MW337.25 g/mol
LogP4.93
Rot. Bonds4

About (1R,4S)-N-[[2-(2,4-dichlorophenyl)-1,3-oxazol-4-yl]methyl]bicyclo[2.2.1]heptan-2-amine

(1R,4S)-N-[[2-(2,4-dichlorophenyl)-1,3-oxazol-4-yl]methyl]bicyclo[2.2.1]heptan-2-amine (PubChem CID 56665399) has the molecular formula C17H18Cl2N2O and a molecular weight of 337.25 g/mol. Its IUPAC name is (1R,4S)-N-[[2-(2,4-dichlorophenyl)-1,3-oxazol-4-yl]methyl]bicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1R,4S)-N-[[2-(2,4-dichlorophenyl)-1,3-oxazol-4-yl]methyl]bicyclo[2.2.1]heptan-2-amine
PubChem CID56665399
Molecular FormulaC17H18Cl2N2O
Molecular Weight337.25 g/mol
Exact Mass336.08
IUPAC Name(1R,4S)-N-[[2-(2,4-dichlorophenyl)-1,3-oxazol-4-yl]methyl]bicyclo[2.2.1]heptan-2-amine
SMILESClc1ccc(-c2nc(CNC3C[C@H]4CC[C@@H]3C4)co2)c(Cl)c1
InChIInChI=1S/C17H18Cl2N2O/c18-12-3-4-14(15(19)7-12)17-21-13(9-22-17)8-20-16-6-10-1-2-11(16)5-10/h3-4,7,9-11,16,20H,1-2,5-6,8H2/t10-,11+,16?/m0/s1
InChIKeyXCKKTSDUNPCBLA-BBXPGFNESA-N
XLogP4.93
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-(3-chloro-4-fluorophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine
CID 82879138
N-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine
CID 65288193
(1R,2R,4R)-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]heptan-2-amine
CID 98119416
N-[(5-bromofuran-3-yl)methyl]bicyclo[2.2.1]heptan-2-amine
CID 130636961
N-[[2-(4-bromo-2-chlorophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine
CID 65287897
N-[[2-(2-fluoro-4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine
CID 102885629
N-(2-bicyclo[2.2.1]heptanyl)-3-(2,4-dichlorophenyl)propanamide
CID 133225055
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2,4-dichlorophenyl)propanamide
CID 100605785
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-chloro-2-fluorophenyl)acetamide
CID 100581281
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2,4-dichlorophenoxy)acetamide
CID 1338660
N-[(5-chloroquinolin-8-yl)methyl]bicyclo[2.2.1]heptan-2-amine
CID 115697528
4-(chloromethyl)-2-(2-chloro-4-methylphenyl)-1,3-oxazole
CID 106862629

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N-[[2-(2,4-dichlorophenyl)-1,3-oxazol-4-yl]methyl]bicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1R,4S)-N-[[2-(2,4-dichlorophenyl)-1,3-oxazol-4-yl]methyl]bicyclo[2.2.1]heptan-2-amine (CID 56665399) is (1R,4S)-N-[[2-(2,4-dichlorophenyl)-1,3-oxazol-4-yl]methyl]bicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1R,4S)-N-[[2-(2,4-dichlorophenyl)-1,3-oxazol-4-yl]methyl]bicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1R,4S)-N-[[2-(2,4-dichlorophenyl)-1,3-oxazol-4-yl]methyl]bicyclo[2.2.1]heptan-2-amine is Clc1ccc(-c2nc(CNC3C[C@H]4CC[C@@H]3C4)co2)c(Cl)c1.
What is the InChIKey of (1R,4S)-N-[[2-(2,4-dichlorophenyl)-1,3-oxazol-4-yl]methyl]bicyclo[2.2.1]heptan-2-amine?
The InChIKey is XCKKTSDUNPCBLA-BBXPGFNESA-N. The full InChI is InChI=1S/C17H18Cl2N2O/c18-12-3-4-14(15(19)7-12)17-21-13(9-22-17)8-20-16-6-10-1-2-11(16)5-10/h3-4,7,9-11,16,20H,1-2,5-6,8H2/t10-,11+,16?/m0/s1.
What are the key properties of (1R,4S)-N-[[2-(2,4-dichlorophenyl)-1,3-oxazol-4-yl]methyl]bicyclo[2.2.1]heptan-2-amine?
(1R,4S)-N-[[2-(2,4-dichlorophenyl)-1,3-oxazol-4-yl]methyl]bicyclo[2.2.1]heptan-2-amine has a molecular weight of 337.25 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-N-[[2-(2,4-dichlorophenyl)-1,3-oxazol-4-yl]methyl]bicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 56665399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).