1-(3-chlorophenyl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-2-amine

C16H23ClN2O — CID 66393212

IUPAC1-(3-chlorophenyl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-2-amine
SMILESCCC(N)C(c1cccc(Cl)c1)N1CC2CCC(C1)O2
InChIInChI=1S/C16H23ClN2O/c1-2-15(18)16(11-4-3-5-12(17)8-11)19-9-13-6-7-14(10-19)20-13/h3-5,8,13-16H,2,6-7,9-10,18H2,1H3
InChIKeyWEEHURDWFFONQV-UHFFFAOYSA-N
MW294.83 g/mol
LogP2.98
Rot. Bonds4

About 1-(3-chlorophenyl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-2-amine

1-(3-chlorophenyl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-2-amine (PubChem CID 66393212) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-2-amine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-2-amine
PubChem CID66393212
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name1-(3-chlorophenyl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-2-amine
SMILESCCC(N)C(c1cccc(Cl)c1)N1CC2CCC(C1)O2
InChIInChI=1S/C16H23ClN2O/c1-2-15(18)16(11-4-3-5-12(17)8-11)19-9-13-6-7-14(10-19)20-13/h3-5,8,13-16H,2,6-7,9-10,18H2,1H3
InChIKeyWEEHURDWFFONQV-UHFFFAOYSA-N
XLogP2.98
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chlorophenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine
CID 62987402
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(3-chlorophenyl)butan-2-amine
CID 65319355
1-(3-chlorophenyl)-1-(2,4-dimethylpiperidin-1-yl)butan-2-amine
CID 62330118
1-[2-amino-1-(3-methylphenyl)butyl]pyrrolidine-3,4-diol
CID 106667892
1-(3-bromophenyl)-1-(3,4-dimethylpyrrolidin-1-yl)butan-2-amine
CID 79189044
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-(3-methylthiophen-2-yl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-2-amine
CID 66391668
3-[1-[2-amino-1-(3-chlorophenyl)butyl]pyrrolidin-2-yl]propan-1-ol
CID 62469479
1-(4-chlorophenyl)-1-(3,4-dimethylpyrrolidin-1-yl)butan-2-amine
CID 79182425
1-(3-fluorophenyl)-1-(3,4,5-trimethylpiperazin-1-yl)butan-2-amine
CID 114537081
1-[2-amino-1-(3-methoxyphenyl)butyl]pyrrolidine-3,4-diol
CID 106667955

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-2-amine?
The IUPAC name of 1-(3-chlorophenyl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-2-amine (CID 66393212) is 1-(3-chlorophenyl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-2-amine.
What is the SMILES notation for 1-(3-chlorophenyl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-2-amine?
The canonical SMILES for 1-(3-chlorophenyl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-2-amine is CCC(N)C(c1cccc(Cl)c1)N1CC2CCC(C1)O2.
What is the InChIKey of 1-(3-chlorophenyl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-2-amine?
The InChIKey is WEEHURDWFFONQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-2-15(18)16(11-4-3-5-12(17)8-11)19-9-13-6-7-14(10-19)20-13/h3-5,8,13-16H,2,6-7,9-10,18H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-2-amine?
1-(3-chlorophenyl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-2-amine has a molecular weight of 294.83 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-2-amine is sourced from PubChem (CID 66393212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).