1,2,3,4-Tetrahydro-2-pentylisoquinoline

C14H21N — CID 24138

IUPAC2-pentyl-3,4-dihydro-1H-isoquinoline
SMILESCCCCCN1CCC2=CC=CC=C2C1
InChIInChI=1S/C14H21N/c1-2-3-6-10-15-11-9-13-7-4-5-8-14(13)12-15/h4-5,7-8H,2-3,6,9-12H2,1H3
InChIKeyKNTSMNQVUFQHSW-UHFFFAOYSA-N
MW203.32 g/mol
LogP3.60
Rot. Bonds4

About 1,2,3,4-Tetrahydro-2-pentylisoquinoline

1,2,3,4-Tetrahydro-2-pentylisoquinoline (PubChem CID 24138) has the molecular formula C14H21N and a molecular weight of 203.32 g/mol. Its IUPAC name is 2-pentyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1,2,3,4-Tetrahydro-2-pentylisoquinoline
PubChem CID24138
Molecular FormulaC14H21N
Molecular Weight203.32 g/mol
Exact Mass203.17
IUPAC Name2-pentyl-3,4-dihydro-1H-isoquinoline
SMILESCCCCCN1CCC2=CC=CC=C2C1
InChIInChI=1S/C14H21N/c1-2-3-6-10-15-11-9-13-7-4-5-8-14(13)12-15/h4-5,7-8H,2-3,6,9-12H2,1H3
InChIKeyKNTSMNQVUFQHSW-UHFFFAOYSA-N
XLogP3.60
TPSA3.20 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity178

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.32
LogP ≤ 53.60
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

Benzalkonium Chloride
CID 3014024
Benzododecinium Chloride
CID 8753
Phencyclidine
CID 6468
Benzylhexadecyldimethylammonium chloride
CID 31202
Benzyldimethylstearylammonium chloride
CID 31204
1,2,3,4-Tetrahydroisoquinoline
CID 7046
Benzyltrimethylammonium chloride
CID 5963
Benzyldimethyltetradecylammonium chloride
CID 8755
Debrisoquine
CID 2966
Phencyclidine Hydrochloride
CID 9795678
Benzododecinium Bromide
CID 23705
N,N-Dimethylbenzylamine
CID 7681

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-Tetrahydro-2-pentylisoquinoline?
The IUPAC name of 1,2,3,4-Tetrahydro-2-pentylisoquinoline (CID 24138) is 2-pentyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1,2,3,4-Tetrahydro-2-pentylisoquinoline?
The canonical SMILES for 1,2,3,4-Tetrahydro-2-pentylisoquinoline is CCCCCN1CCC2=CC=CC=C2C1.
What is the InChIKey of 1,2,3,4-Tetrahydro-2-pentylisoquinoline?
The InChIKey is KNTSMNQVUFQHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N/c1-2-3-6-10-15-11-9-13-7-4-5-8-14(13)12-15/h4-5,7-8H,2-3,6,9-12H2,1H3.
What are the key properties of 1,2,3,4-Tetrahydro-2-pentylisoquinoline?
1,2,3,4-Tetrahydro-2-pentylisoquinoline has a molecular weight of 203.32 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-Tetrahydro-2-pentylisoquinoline is sourced from PubChem (CID 24138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).