(1S)-1-pentyl-2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline

C22H29N — CID 132517305

IUPAC(1S)-1-pentyl-2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline
SMILESCCCCC[C@H]1c2ccccc2CCN1[C@@H](C)c1ccccc1
InChIInChI=1S/C22H29N/c1-3-4-6-15-22-21-14-10-9-13-20(21)16-17-23(22)18(2)19-11-7-5-8-12-19/h5,7-14,18,22H,3-4,6,15-17H2,1-2H3/t18-,22-/m0/s1
InChIKeyPRHCQOACTMPLOI-AVRDEDQJSA-N
MW307.48 g/mol
LogP5.93
Rot. Bonds6

About (1S)-1-pentyl-2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline

(1S)-1-pentyl-2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 132517305) has the molecular formula C22H29N and a molecular weight of 307.48 g/mol. Its IUPAC name is (1S)-1-pentyl-2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1S)-1-pentyl-2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline
PubChem CID132517305
Molecular FormulaC22H29N
Molecular Weight307.48 g/mol
Exact Mass307.23
IUPAC Name(1S)-1-pentyl-2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline
SMILESCCCCC[C@H]1c2ccccc2CCN1[C@@H](C)c1ccccc1
InChIInChI=1S/C22H29N/c1-3-4-6-15-22-21-14-10-9-13-20(21)16-17-23(22)18(2)19-11-7-5-8-12-19/h5,7-14,18,22H,3-4,6,15-17H2,1-2H3/t18-,22-/m0/s1
InChIKeyPRHCQOACTMPLOI-AVRDEDQJSA-N
XLogP5.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.48
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 132543559
6-[(1S)-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl]hexanenitrile
CID 134953498
(2R,3S)-2-heptyl-3-nitro-1-(1-phenylethyl)pyrrolidine
CID 102356633
(1R)-1-hexadecyl-2,3-dihydro-1H-indene
CID 98094176
(2R)-2-[(4S)-4-butyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-phenylethanol
CID 42600020
4-hexyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine
CID 23381499
(1S)-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline
CID 129266150
2-methyl-1-pentyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 70184835
1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]hexadecan-1-one
CID 11783983
1-[(1R)-1-phenylethyl]-2-propylpiperidine
CID 118395761
3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-ol
CID 102227670
5-pentyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 58420594

Frequently Asked Questions

What is the IUPAC name of (1S)-1-pentyl-2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1S)-1-pentyl-2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline (CID 132517305) is (1S)-1-pentyl-2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1S)-1-pentyl-2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1S)-1-pentyl-2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline is CCCCC[C@H]1c2ccccc2CCN1[C@@H](C)c1ccccc1.
What is the InChIKey of (1S)-1-pentyl-2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is PRHCQOACTMPLOI-AVRDEDQJSA-N. The full InChI is InChI=1S/C22H29N/c1-3-4-6-15-22-21-14-10-9-13-20(21)16-17-23(22)18(2)19-11-7-5-8-12-19/h5,7-14,18,22H,3-4,6,15-17H2,1-2H3/t18-,22-/m0/s1.
What are the key properties of (1S)-1-pentyl-2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline?
(1S)-1-pentyl-2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 307.48 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-pentyl-2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 132517305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).