1-[(3R)-3-[1-(4-amino-3-chlorophenyl)-5-methylhex-5-en-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one

C21H31ClN2O — CID 143704105

IUPAC1-[(3R)-3-[1-(4-amino-3-chlorophenyl)-5-methylhex-5-en-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESC=C(C)CC(CCc1ccc(N)c(Cl)c1)[C@H]1CCN(C(=O)C(C)C)C1
InChIInChI=1S/C21H31ClN2O/c1-14(2)11-17(7-5-16-6-8-20(23)19(22)12-16)18-9-10-24(13-18)21(25)15(3)4/h6,8,12,15,17-18H,1,5,7,9-11,13,23H2,2-4H3/t17?,18-/m0/s1
InChIKeyAHDKLLAOAZPNTD-ZVAWYAOSSA-N
MW362.95 g/mol
LogP4.94
Rot. Bonds7

About 1-[(3R)-3-[1-(4-amino-3-chlorophenyl)-5-methylhex-5-en-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one

1-[(3R)-3-[1-(4-amino-3-chlorophenyl)-5-methylhex-5-en-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 143704105) has the molecular formula C21H31ClN2O and a molecular weight of 362.95 g/mol. Its IUPAC name is 1-[(3R)-3-[1-(4-amino-3-chlorophenyl)-5-methylhex-5-en-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[1-(4-amino-3-chlorophenyl)-5-methylhex-5-en-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID143704105
Molecular FormulaC21H31ClN2O
Molecular Weight362.95 g/mol
Exact Mass362.21
IUPAC Name1-[(3R)-3-[1-(4-amino-3-chlorophenyl)-5-methylhex-5-en-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESC=C(C)CC(CCc1ccc(N)c(Cl)c1)[C@H]1CCN(C(=O)C(C)C)C1
InChIInChI=1S/C21H31ClN2O/c1-14(2)11-17(7-5-16-6-8-20(23)19(22)12-16)18-9-10-24(13-18)21(25)15(3)4/h6,8,12,15,17-18H,1,5,7,9-11,13,23H2,2-4H3/t17?,18-/m0/s1
InChIKeyAHDKLLAOAZPNTD-ZVAWYAOSSA-N
XLogP4.94
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.95
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[3-(4-amino-3-chlorophenyl)propyl]pyrrolidine-1-carboxylate
CID 143704360
2-methyl-1-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one
CID 90077533
(4-amino-3-chlorophenyl)-(3-propylpyrrolidin-1-yl)methanone
CID 113416770
2-chloro-4-propylaniline
CID 19914844
(2S)-1-[3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-2-hydroxypropan-1-one
CID 89265603
N-[2-(4-amino-3-chlorophenyl)ethyl]acetamide
CID 154361232
1-[(3S)-3-[4-amino-3-chloro-N-[(2,3-difluorophenyl)methyl]anilino]pyrrolidin-1-yl]-2-methylpentan-1-one
CID 89265647
[3-(1-aminoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone
CID 112630740
(4-amino-3-chlorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102954869
2-(2-aminophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 112623814
2-chloro-4-heptylaniline
CID 21161447
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(4-chlorophenyl)ethanone
CID 63596377

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[1-(4-amino-3-chlorophenyl)-5-methylhex-5-en-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3R)-3-[1-(4-amino-3-chlorophenyl)-5-methylhex-5-en-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one (CID 143704105) is 1-[(3R)-3-[1-(4-amino-3-chlorophenyl)-5-methylhex-5-en-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3R)-3-[1-(4-amino-3-chlorophenyl)-5-methylhex-5-en-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3R)-3-[1-(4-amino-3-chlorophenyl)-5-methylhex-5-en-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one is C=C(C)CC(CCc1ccc(N)c(Cl)c1)[C@H]1CCN(C(=O)C(C)C)C1.
What is the InChIKey of 1-[(3R)-3-[1-(4-amino-3-chlorophenyl)-5-methylhex-5-en-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is AHDKLLAOAZPNTD-ZVAWYAOSSA-N. The full InChI is InChI=1S/C21H31ClN2O/c1-14(2)11-17(7-5-16-6-8-20(23)19(22)12-16)18-9-10-24(13-18)21(25)15(3)4/h6,8,12,15,17-18H,1,5,7,9-11,13,23H2,2-4H3/t17?,18-/m0/s1.
What are the key properties of 1-[(3R)-3-[1-(4-amino-3-chlorophenyl)-5-methylhex-5-en-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one?
1-[(3R)-3-[1-(4-amino-3-chlorophenyl)-5-methylhex-5-en-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 362.95 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[1-(4-amino-3-chlorophenyl)-5-methylhex-5-en-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 143704105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).