(1R,5R)-1-(3,4-dichlorophenyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;hydrochloride

C14H18Cl3N — CID 158627259

IUPAC(1R,5R)-1-(3,4-dichlorophenyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;hydrochloride
SMILESCC(C)N1C[C@@H]2C[C@@]2(c2ccc(Cl)c(Cl)c2)C1.Cl
InChIInChI=1S/C14H17Cl2N.ClH/c1-9(2)17-7-11-6-14(11,8-17)10-3-4-12(15)13(16)5-10;/h3-5,9,11H,6-8H2,1-2H3;1H/t11-,14-;/m0./s1
InChIKeyNMWJXSOQMQWQLC-XCBLFTOQSA-N
MW306.66 g/mol
LogP4.40
Rot. Bonds2

About (1R,5R)-1-(3,4-dichlorophenyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;hydrochloride

(1R,5R)-1-(3,4-dichlorophenyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;hydrochloride (PubChem CID 158627259) has the molecular formula C14H18Cl3N and a molecular weight of 306.66 g/mol. Its IUPAC name is (1R,5R)-1-(3,4-dichlorophenyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;hydrochloride.

Molecular Properties

Compound Name(1R,5R)-1-(3,4-dichlorophenyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;hydrochloride
PubChem CID158627259
Molecular FormulaC14H18Cl3N
Molecular Weight306.66 g/mol
Exact Mass305.05
IUPAC Name(1R,5R)-1-(3,4-dichlorophenyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;hydrochloride
SMILESCC(C)N1C[C@@H]2C[C@@]2(c2ccc(Cl)c(Cl)c2)C1.Cl
InChIInChI=1S/C14H17Cl2N.ClH/c1-9(2)17-7-11-6-14(11,8-17)10-3-4-12(15)13(16)5-10;/h3-5,9,11H,6-8H2,1-2H3;1H/t11-,14-;/m0./s1
InChIKeyNMWJXSOQMQWQLC-XCBLFTOQSA-N
XLogP4.40
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.66
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1R,5R)-1-(3,4-dichlorophenyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;hydrochloride with MolForge

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Related Compounds

bromoethane;bis((1R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane);(1R)-1-(3,4-dichlorophenyl)-3-ethyl-3-azabicyclo[3.1.0]hexane;(1R)-1-(3,4-dichlorophenyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;tetrahydrochloride
CID 158227102
(1S,5S)-1-[(3,4-dichlorophenyl)methyl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 130346874
(5R)-1-[(3,4-dichlorophenyl)methyl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 135292775
(1R)-1-(4-chloro-3-fluorophenyl)-3-methyl-3-azabicyclo[3.1.0]hexane
CID 91667617
(1S,5R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-3-azabicyclo[3.1.0]hexane;hydrochloride
CID 68947336
(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-3-azabicyclo[3.1.0]hexane
CID 90096987
(3aS,6aR)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;(3aR,6aS)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 159144710
(3aR,6aS)-3a-(3,4-dichlorophenyl)-5,5-difluoro-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
CID 141279668
(1R,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane
CID 24849583
(7aS)-7a-(3,4-dichlorophenyl)-2-ethyl-3,3a,4,5,6,7-hexahydro-1H-isoindole
CID 134561008
(3aS)-7a-(3,4-dichlorophenyl)-2-ethyl-3,3a,4,5,6,7-hexahydro-1H-isoindole
CID 134554799
1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hexane
CID 159699770

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-1-(3,4-dichlorophenyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;hydrochloride?
The IUPAC name of (1R,5R)-1-(3,4-dichlorophenyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;hydrochloride (CID 158627259) is (1R,5R)-1-(3,4-dichlorophenyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;hydrochloride.
What is the SMILES notation for (1R,5R)-1-(3,4-dichlorophenyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;hydrochloride?
The canonical SMILES for (1R,5R)-1-(3,4-dichlorophenyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;hydrochloride is CC(C)N1C[C@@H]2C[C@@]2(c2ccc(Cl)c(Cl)c2)C1.Cl.
What is the InChIKey of (1R,5R)-1-(3,4-dichlorophenyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;hydrochloride?
The InChIKey is NMWJXSOQMQWQLC-XCBLFTOQSA-N. The full InChI is InChI=1S/C14H17Cl2N.ClH/c1-9(2)17-7-11-6-14(11,8-17)10-3-4-12(15)13(16)5-10;/h3-5,9,11H,6-8H2,1-2H3;1H/t11-,14-;/m0./s1.
What are the key properties of (1R,5R)-1-(3,4-dichlorophenyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;hydrochloride?
(1R,5R)-1-(3,4-dichlorophenyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;hydrochloride has a molecular weight of 306.66 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-1-(3,4-dichlorophenyl)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;hydrochloride is sourced from PubChem (CID 158627259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).