N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]pentane-1,5-diamine

C20H27N3 — CID 59230661

IUPACN'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]pentane-1,5-diamine
SMILESNCCCCCNc1ccc(N2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H27N3/c21-13-4-1-5-14-22-19-8-10-20(11-9-19)23-15-12-17-6-2-3-7-18(17)16-23/h2-3,6-11,22H,1,4-5,12-16,21H2
InChIKeyPYBLFEWMJOMFDF-UHFFFAOYSA-N
MW309.46 g/mol
LogP3.79
Rot. Bonds7

About N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]pentane-1,5-diamine

N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]pentane-1,5-diamine (PubChem CID 59230661) has the molecular formula C20H27N3 and a molecular weight of 309.46 g/mol. Its IUPAC name is N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]pentane-1,5-diamine.

Molecular Properties

Compound NameN'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]pentane-1,5-diamine
PubChem CID59230661
Molecular FormulaC20H27N3
Molecular Weight309.46 g/mol
Exact Mass309.22
IUPAC NameN'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]pentane-1,5-diamine
SMILESNCCCCCNc1ccc(N2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H27N3/c21-13-4-1-5-14-22-19-8-10-20(11-9-19)23-15-12-17-6-2-3-7-18(17)16-23/h2-3,6-11,22H,1,4-5,12-16,21H2
InChIKeyPYBLFEWMJOMFDF-UHFFFAOYSA-N
XLogP3.79
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]pentane-1,5-diamine?
The IUPAC name of N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]pentane-1,5-diamine (CID 59230661) is N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]pentane-1,5-diamine.
What is the SMILES notation for N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]pentane-1,5-diamine?
The canonical SMILES for N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]pentane-1,5-diamine is NCCCCCNc1ccc(N2CCc3ccccc3C2)cc1.
What is the InChIKey of N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]pentane-1,5-diamine?
The InChIKey is PYBLFEWMJOMFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3/c21-13-4-1-5-14-22-19-8-10-20(11-9-19)23-15-12-17-6-2-3-7-18(17)16-23/h2-3,6-11,22H,1,4-5,12-16,21H2.
What are the key properties of N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]pentane-1,5-diamine?
N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]pentane-1,5-diamine has a molecular weight of 309.46 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]pentane-1,5-diamine is sourced from PubChem (CID 59230661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).