(1S,5S)-3-butyl-6,6-dichloro-3-azabicyclo[3.1.0]hexane

C9H15Cl2N — CID 98397613

IUPAC(1S,5S)-3-butyl-6,6-dichloro-3-azabicyclo[3.1.0]hexane
SMILESCCCCN1C[C@@H]2[C@@H](C1)C2(Cl)Cl
InChIInChI=1S/C9H15Cl2N/c1-2-3-4-12-5-7-8(6-12)9(7,10)11/h7-8H,2-6H2,1H3/t7-,8-/m1/s1
InChIKeyKYUWQWWYPATRAG-HTQZYQBOSA-N
MW208.13 g/mol
LogP2.52
Rot. Bonds3

About (1S,5S)-3-butyl-6,6-dichloro-3-azabicyclo[3.1.0]hexane

(1S,5S)-3-butyl-6,6-dichloro-3-azabicyclo[3.1.0]hexane (PubChem CID 98397613) has the molecular formula C9H15Cl2N and a molecular weight of 208.13 g/mol. Its IUPAC name is (1S,5S)-3-butyl-6,6-dichloro-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5S)-3-butyl-6,6-dichloro-3-azabicyclo[3.1.0]hexane
PubChem CID98397613
Molecular FormulaC9H15Cl2N
Molecular Weight208.13 g/mol
Exact Mass207.06
IUPAC Name(1S,5S)-3-butyl-6,6-dichloro-3-azabicyclo[3.1.0]hexane
SMILESCCCCN1C[C@@H]2[C@@H](C1)C2(Cl)Cl
InChIInChI=1S/C9H15Cl2N/c1-2-3-4-12-5-7-8(6-12)9(7,10)11/h7-8H,2-6H2,1H3/t7-,8-/m1/s1
InChIKeyKYUWQWWYPATRAG-HTQZYQBOSA-N
XLogP2.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.13
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-1,2,6-trimethylpiperazine
CID 126991132
4,10-dibutyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradecane
CID 162493113
2-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 123306364
4-butyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene
CID 123322196
(3aS,6aS)-5-butyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 64850440
1-butyl-3-methyl-1,3-diazetidine
CID 54539532
1-butyl-4-fluoropyrrolidin-3-amine
CID 175949105
(3S,4S)-1-hexadecylpyrrolidine-3,4-diol
CID 129411144
(3S)-1-butyl-3-(difluoromethyl)pyrrolidine
CID 175738561
(3R,4R,5S)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol
CID 51356490
3-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)propan-1-ol
CID 130708552
3,5-dimethyl-1-pentylpiperazine
CID 63862612

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-butyl-6,6-dichloro-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5S)-3-butyl-6,6-dichloro-3-azabicyclo[3.1.0]hexane (CID 98397613) is (1S,5S)-3-butyl-6,6-dichloro-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5S)-3-butyl-6,6-dichloro-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5S)-3-butyl-6,6-dichloro-3-azabicyclo[3.1.0]hexane is CCCCN1C[C@@H]2[C@@H](C1)C2(Cl)Cl.
What is the InChIKey of (1S,5S)-3-butyl-6,6-dichloro-3-azabicyclo[3.1.0]hexane?
The InChIKey is KYUWQWWYPATRAG-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H15Cl2N/c1-2-3-4-12-5-7-8(6-12)9(7,10)11/h7-8H,2-6H2,1H3/t7-,8-/m1/s1.
What are the key properties of (1S,5S)-3-butyl-6,6-dichloro-3-azabicyclo[3.1.0]hexane?
(1S,5S)-3-butyl-6,6-dichloro-3-azabicyclo[3.1.0]hexane has a molecular weight of 208.13 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-butyl-6,6-dichloro-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 98397613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).