1-chloro-2-cyclopropyl-4-phenyl-3,4-dihydro-1H-isoquinoline

C18H18ClN — CID 174477628

IUPAC1-chloro-2-cyclopropyl-4-phenyl-3,4-dihydro-1H-isoquinoline
SMILESClC1c2ccccc2C(c2ccccc2)CN1C1CC1
InChIInChI=1S/C18H18ClN/c19-18-16-9-5-4-8-15(16)17(12-20(18)14-10-11-14)13-6-2-1-3-7-13/h1-9,14,17-18H,10-12H2
InChIKeyHTOUALJQJNDDLT-UHFFFAOYSA-N
MW283.80 g/mol
LogP4.53
Rot. Bonds2

About 1-chloro-2-cyclopropyl-4-phenyl-3,4-dihydro-1H-isoquinoline

1-chloro-2-cyclopropyl-4-phenyl-3,4-dihydro-1H-isoquinoline (PubChem CID 174477628) has the molecular formula C18H18ClN and a molecular weight of 283.80 g/mol. Its IUPAC name is 1-chloro-2-cyclopropyl-4-phenyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-chloro-2-cyclopropyl-4-phenyl-3,4-dihydro-1H-isoquinoline
PubChem CID174477628
Molecular FormulaC18H18ClN
Molecular Weight283.80 g/mol
Exact Mass283.11
IUPAC Name1-chloro-2-cyclopropyl-4-phenyl-3,4-dihydro-1H-isoquinoline
SMILESClC1c2ccccc2C(c2ccccc2)CN1C1CC1
InChIInChI=1S/C18H18ClN/c19-18-16-9-5-4-8-15(16)17(12-20(18)14-10-11-14)13-6-2-1-3-7-13/h1-9,14,17-18H,10-12H2
InChIKeyHTOUALJQJNDDLT-UHFFFAOYSA-N
XLogP4.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-cyclopropyl-4-phenyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid
CID 174477630
(7R,11bR)-2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;dihydrochloride
CID 13457893
(4R)-N-methyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 54133361
7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline
CID 13457898
(1R)-1-methyl-3-phenyl-2,3-dihydro-1H-indene
CID 163676750
1-cyclopropyl-2,4-diphenylpiperazine
CID 67588096
tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;hydrochloride
CID 158531622
(1R,4R)-N-methyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-1-amine;(1S,4S)-N-methyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-1-amine;dihydrochloride
CID 175666140
(1S,4S)-N,N-dimethyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 3033039
(2R)-1-chloro-2-phenylaziridine
CID 13129910
1-iodo-3-phenylazetidin-2-one
CID 54021409
(2R,5S)-1-cyclopropyl-2-methyl-5-phenylpiperazine
CID 169115914

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-cyclopropyl-4-phenyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-chloro-2-cyclopropyl-4-phenyl-3,4-dihydro-1H-isoquinoline (CID 174477628) is 1-chloro-2-cyclopropyl-4-phenyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-chloro-2-cyclopropyl-4-phenyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-chloro-2-cyclopropyl-4-phenyl-3,4-dihydro-1H-isoquinoline is ClC1c2ccccc2C(c2ccccc2)CN1C1CC1.
What is the InChIKey of 1-chloro-2-cyclopropyl-4-phenyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is HTOUALJQJNDDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN/c19-18-16-9-5-4-8-15(16)17(12-20(18)14-10-11-14)13-6-2-1-3-7-13/h1-9,14,17-18H,10-12H2.
What are the key properties of 1-chloro-2-cyclopropyl-4-phenyl-3,4-dihydro-1H-isoquinoline?
1-chloro-2-cyclopropyl-4-phenyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 283.80 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-cyclopropyl-4-phenyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 174477628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).