1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(3-chlorophenyl)butan-2-amine

C18H27ClN2 — CID 65319355

IUPAC1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(3-chlorophenyl)butan-2-amine
SMILESCCC(N)C(c1cccc(Cl)c1)N1CCCC2CCCC21
InChIInChI=1S/C18H27ClN2/c1-2-16(20)18(14-7-3-9-15(19)12-14)21-11-5-8-13-6-4-10-17(13)21/h3,7,9,12-13,16-18H,2,4-6,8,10-11,20H2,1H3
InChIKeyDXUOQAHRTOOHIJ-UHFFFAOYSA-N
MW306.88 g/mol
LogP4.38
Rot. Bonds4

About 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(3-chlorophenyl)butan-2-amine

1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(3-chlorophenyl)butan-2-amine (PubChem CID 65319355) has the molecular formula C18H27ClN2 and a molecular weight of 306.88 g/mol. Its IUPAC name is 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(3-chlorophenyl)butan-2-amine.

Molecular Properties

Compound Name1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(3-chlorophenyl)butan-2-amine
PubChem CID65319355
Molecular FormulaC18H27ClN2
Molecular Weight306.88 g/mol
Exact Mass306.19
IUPAC Name1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(3-chlorophenyl)butan-2-amine
SMILESCCC(N)C(c1cccc(Cl)c1)N1CCCC2CCCC21
InChIInChI=1S/C18H27ClN2/c1-2-16(20)18(14-7-3-9-15(19)12-14)21-11-5-8-13-6-4-10-17(13)21/h3,7,9,12-13,16-18H,2,4-6,8,10-11,20H2,1H3
InChIKeyDXUOQAHRTOOHIJ-UHFFFAOYSA-N
XLogP4.38
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.88
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(3-chlorophenyl)butan-2-amine with MolForge

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Related Compounds

3-[1-[2-amino-1-(3-chlorophenyl)butyl]pyrrolidin-2-yl]propan-1-ol
CID 62469479
1-(3-chlorophenyl)-1-(2,4-dimethylpiperidin-1-yl)butan-2-amine
CID 62330118
1-(3-chlorophenyl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-2-amine
CID 66393212
1-(3-chlorophenyl)-1-(2-ethylpiperidin-1-yl)propan-2-amine
CID 55019306
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(1-methylpyrazol-4-yl)butan-2-amine
CID 102725549
1-(3-chlorophenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine
CID 62987402
1-(3-chlorophenyl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine
CID 62546916
1-[2-amino-1-(3-chlorophenyl)propyl]pyrrolidine-2-carboxamide
CID 55019931
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(2-chlorophenyl)propan-2-amine
CID 65319403
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-bromophenyl)butan-2-amine
CID 115559123
1-(3-chlorophenyl)-1-(4-ethylpiperidin-1-yl)propan-2-amine
CID 55019889
1-[1-(3-chlorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678205

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(3-chlorophenyl)butan-2-amine?
The IUPAC name of 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(3-chlorophenyl)butan-2-amine (CID 65319355) is 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(3-chlorophenyl)butan-2-amine.
What is the SMILES notation for 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(3-chlorophenyl)butan-2-amine?
The canonical SMILES for 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(3-chlorophenyl)butan-2-amine is CCC(N)C(c1cccc(Cl)c1)N1CCCC2CCCC21.
What is the InChIKey of 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(3-chlorophenyl)butan-2-amine?
The InChIKey is DXUOQAHRTOOHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2/c1-2-16(20)18(14-7-3-9-15(19)12-14)21-11-5-8-13-6-4-10-17(13)21/h3,7,9,12-13,16-18H,2,4-6,8,10-11,20H2,1H3.
What are the key properties of 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(3-chlorophenyl)butan-2-amine?
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(3-chlorophenyl)butan-2-amine has a molecular weight of 306.88 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(3-chlorophenyl)butan-2-amine is sourced from PubChem (CID 65319355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).