(3S,5R)-1-cyclopropyl-N-[(1S)-1-(2,3-dichlorophenyl)ethyl]-5-methylpyrrolidin-3-amine

C16H22Cl2N2 — CID 97322592

IUPAC(3S,5R)-1-cyclopropyl-N-[(1S)-1-(2,3-dichlorophenyl)ethyl]-5-methylpyrrolidin-3-amine
SMILESC[C@H](N[C@H]1C[C@@H](C)N(C2CC2)C1)c1cccc(Cl)c1Cl
InChIInChI=1S/C16H22Cl2N2/c1-10-8-12(9-20(10)13-6-7-13)19-11(2)14-4-3-5-15(17)16(14)18/h3-5,10-13,19H,6-9H2,1-2H3/t10-,11+,12+/m1/s1
InChIKeyXPUULFNWWCDUDS-WOPDTQHZSA-N
MW313.27 g/mol
LogP4.27
Rot. Bonds4

About (3S,5R)-1-cyclopropyl-N-[(1S)-1-(2,3-dichlorophenyl)ethyl]-5-methylpyrrolidin-3-amine

(3S,5R)-1-cyclopropyl-N-[(1S)-1-(2,3-dichlorophenyl)ethyl]-5-methylpyrrolidin-3-amine (PubChem CID 97322592) has the molecular formula C16H22Cl2N2 and a molecular weight of 313.27 g/mol. Its IUPAC name is (3S,5R)-1-cyclopropyl-N-[(1S)-1-(2,3-dichlorophenyl)ethyl]-5-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,5R)-1-cyclopropyl-N-[(1S)-1-(2,3-dichlorophenyl)ethyl]-5-methylpyrrolidin-3-amine
PubChem CID97322592
Molecular FormulaC16H22Cl2N2
Molecular Weight313.27 g/mol
Exact Mass312.12
IUPAC Name(3S,5R)-1-cyclopropyl-N-[(1S)-1-(2,3-dichlorophenyl)ethyl]-5-methylpyrrolidin-3-amine
SMILESC[C@H](N[C@H]1C[C@@H](C)N(C2CC2)C1)c1cccc(Cl)c1Cl
InChIInChI=1S/C16H22Cl2N2/c1-10-8-12(9-20(10)13-6-7-13)19-11(2)14-4-3-5-15(17)16(14)18/h3-5,10-13,19H,6-9H2,1-2H3/t10-,11+,12+/m1/s1
InChIKeyXPUULFNWWCDUDS-WOPDTQHZSA-N
XLogP4.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S,5R)-1-cyclopropyl-N-[(1S)-1-(2,3-dichlorophenyl)ethyl]-5-methylpyrrolidin-3-amine with MolForge

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Related Compounds

N-[1-(2-bromophenyl)ethyl]-1-cyclopropyl-5-methylpyrrolidin-3-amine
CID 115704080
1-cyclopropyl-N-[1-(2,3-dichlorophenyl)ethyl]piperidin-4-amine
CID 103776460
1-cyclopropyl-5-methyl-N-[(1R)-1-thiophen-2-ylethyl]pyrrolidin-3-amine
CID 113491658
1-cyclopropyl-5-methyl-N-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidin-3-amine
CID 104866703
1-cyclopropyl-5-methyl-N-(1-pyridin-2-ylethyl)pyrrolidin-3-amine
CID 115705804
1-cyclopropyl-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-methylpyrrolidin-3-amine
CID 115709368
N-[1-(3-chlorophenyl)propan-2-yl]-1-cyclopropyl-5-methylpyrrolidin-3-amine
CID 115713569
1-cyclopropyl-5-methyl-N-[1-(2-methylphenyl)propan-2-yl]pyrrolidin-3-amine
CID 115713788
1-cyclopropyl-5-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-3-amine
CID 113365420
1-cyclopropyl-N-(3,3-dimethylbutan-2-yl)-5-methylpyrrolidin-3-amine
CID 115719166
N-butan-2-yl-1-cyclopropyl-5-methylpyrrolidin-3-amine
CID 115705721
N-[1-(2-chlorophenyl)ethyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 65471035

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-cyclopropyl-N-[(1S)-1-(2,3-dichlorophenyl)ethyl]-5-methylpyrrolidin-3-amine?
The IUPAC name of (3S,5R)-1-cyclopropyl-N-[(1S)-1-(2,3-dichlorophenyl)ethyl]-5-methylpyrrolidin-3-amine (CID 97322592) is (3S,5R)-1-cyclopropyl-N-[(1S)-1-(2,3-dichlorophenyl)ethyl]-5-methylpyrrolidin-3-amine.
What is the SMILES notation for (3S,5R)-1-cyclopropyl-N-[(1S)-1-(2,3-dichlorophenyl)ethyl]-5-methylpyrrolidin-3-amine?
The canonical SMILES for (3S,5R)-1-cyclopropyl-N-[(1S)-1-(2,3-dichlorophenyl)ethyl]-5-methylpyrrolidin-3-amine is C[C@H](N[C@H]1C[C@@H](C)N(C2CC2)C1)c1cccc(Cl)c1Cl.
What is the InChIKey of (3S,5R)-1-cyclopropyl-N-[(1S)-1-(2,3-dichlorophenyl)ethyl]-5-methylpyrrolidin-3-amine?
The InChIKey is XPUULFNWWCDUDS-WOPDTQHZSA-N. The full InChI is InChI=1S/C16H22Cl2N2/c1-10-8-12(9-20(10)13-6-7-13)19-11(2)14-4-3-5-15(17)16(14)18/h3-5,10-13,19H,6-9H2,1-2H3/t10-,11+,12+/m1/s1.
What are the key properties of (3S,5R)-1-cyclopropyl-N-[(1S)-1-(2,3-dichlorophenyl)ethyl]-5-methylpyrrolidin-3-amine?
(3S,5R)-1-cyclopropyl-N-[(1S)-1-(2,3-dichlorophenyl)ethyl]-5-methylpyrrolidin-3-amine has a molecular weight of 313.27 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-cyclopropyl-N-[(1S)-1-(2,3-dichlorophenyl)ethyl]-5-methylpyrrolidin-3-amine is sourced from PubChem (CID 97322592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).