(1R,3S)-1,3-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

C18H19NO — CID 101147043

IUPAC(1R,3S)-1,3-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESC[C@@H]1c2ccccc2C(c2ccccc2)[C@H](C)N1C=O
InChIInChI=1S/C18H19NO/c1-13-16-10-6-7-11-17(16)18(14(2)19(13)12-20)15-8-4-3-5-9-15/h3-14,18H,1-2H3/t13-,14+,18?/m1/s1
InChIKeyWEVCICGEJBADDD-RMAOKOMNSA-N
MW265.36 g/mol
LogP3.74
Rot. Bonds2

About (1R,3S)-1,3-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

(1R,3S)-1,3-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 101147043) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is (1R,3S)-1,3-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name(1R,3S)-1,3-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID101147043
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name(1R,3S)-1,3-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESC[C@@H]1c2ccccc2C(c2ccccc2)[C@H](C)N1C=O
InChIInChI=1S/C18H19NO/c1-13-16-10-6-7-11-17(16)18(14(2)19(13)12-20)15-8-4-3-5-9-15/h3-14,18H,1-2H3/t13-,14+,18?/m1/s1
InChIKeyWEVCICGEJBADDD-RMAOKOMNSA-N
XLogP3.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S,3R)-1,3-dimethyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 10613963
(2,3-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)methanamine
CID 82584074
5-methyl-2,3-diphenylpiperazine-1,4-dicarbaldehyde
CID 100966274
(2R,3R,4S,8bS)-2,3-dimethyl-4-phenyl-4,8b-dihydro-3H-oxazireno[3,2-a]isoquinolin-2-ium
CID 11809925
(1S,3S)-1,3-diphenyl-2,3-dihydro-1H-indene-2-carboxylic acid
CID 70130242
4-chloro-2-methyl-1-phenyl-1,2,3,4-tetrahydronaphthalene
CID 63821012
(1S,2S,3S)-1-ethyl-2-methyl-3-phenyl-2,3-dihydro-1H-indene
CID 102284055
1-methyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 10924064
1,3-dimethyl-4-phenyl-3,4-dihydroquinolin-2-one
CID 20689381
2-(3-oxo-1-phenyl-1,2-dihydroinden-2-yl)acetaldehyde
CID 57065889
3-amino-1-methyl-4-phenyl-3,4-dihydroquinolin-2-one
CID 22312029
N,3-dimethyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 63821740

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1,3-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of (1R,3S)-1,3-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 101147043) is (1R,3S)-1,3-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for (1R,3S)-1,3-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for (1R,3S)-1,3-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is C[C@@H]1c2ccccc2C(c2ccccc2)[C@H](C)N1C=O.
What is the InChIKey of (1R,3S)-1,3-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is WEVCICGEJBADDD-RMAOKOMNSA-N. The full InChI is InChI=1S/C18H19NO/c1-13-16-10-6-7-11-17(16)18(14(2)19(13)12-20)15-8-4-3-5-9-15/h3-14,18H,1-2H3/t13-,14+,18?/m1/s1.
What are the key properties of (1R,3S)-1,3-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
(1R,3S)-1,3-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 265.36 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1,3-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 101147043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).