1-cyclohex-3-en-1-yl-N-(isoquinolin-6-ylmethyl)methanamine

C17H20N2 — CID 107038257

IUPAC1-cyclohex-3-en-1-yl-N-(isoquinolin-6-ylmethyl)methanamine
SMILESC1=CCC(CNCc2ccc3cnccc3c2)CC1
InChIInChI=1S/C17H20N2/c1-2-4-14(5-3-1)11-19-12-15-6-7-17-13-18-9-8-16(17)10-15/h1-2,6-10,13-14,19H,3-5,11-12H2
InChIKeyUGPQLVWEWGPWEK-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.68
Rot. Bonds4

About 1-cyclohex-3-en-1-yl-N-(isoquinolin-6-ylmethyl)methanamine

1-cyclohex-3-en-1-yl-N-(isoquinolin-6-ylmethyl)methanamine (PubChem CID 107038257) has the molecular formula C17H20N2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 1-cyclohex-3-en-1-yl-N-(isoquinolin-6-ylmethyl)methanamine.

Molecular Properties

Compound Name1-cyclohex-3-en-1-yl-N-(isoquinolin-6-ylmethyl)methanamine
PubChem CID107038257
Molecular FormulaC17H20N2
Molecular Weight252.36 g/mol
Exact Mass252.16
IUPAC Name1-cyclohex-3-en-1-yl-N-(isoquinolin-6-ylmethyl)methanamine
SMILESC1=CCC(CNCc2ccc3cnccc3c2)CC1
InChIInChI=1S/C17H20N2/c1-2-4-14(5-3-1)11-19-12-15-6-7-17-13-18-9-8-16(17)10-15/h1-2,6-10,13-14,19H,3-5,11-12H2
InChIKeyUGPQLVWEWGPWEK-UHFFFAOYSA-N
XLogP3.68
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(isoquinolin-6-ylmethyl)-1-pyridin-4-ylmethanamine
CID 107037686
1-cyclohex-3-en-1-yl-N-[(3-ethoxyphenyl)methyl]methanamine
CID 60776459
1-cyclohex-3-en-1-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]methanamine
CID 60707293
1-isoquinolin-6-yl-N-(1,2-oxazol-5-ylmethyl)methanamine
CID 114185996
N-(cyclohex-3-en-1-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 4792508
2-(isoquinolin-6-ylmethylamino)-N-methylacetamide
CID 107037794
N-[4-[(cyclohex-3-en-1-ylmethylamino)methyl]phenyl]acetamide
CID 47019375
5-[(cyclohex-3-en-1-ylmethylamino)methyl]-2-methoxybenzonitrile
CID 65340764
N-(isoquinolin-6-ylmethyl)-2-(oxolan-2-yl)ethanamine
CID 107038110
1-cyclopropyl-N-(isoquinolin-6-ylmethyl)piperidin-4-amine
CID 107037982
ethyl 2-(isoquinolin-6-ylmethylamino)acetate
CID 107038009
1-isoquinolin-6-yl-N-[(5-methylfuran-2-yl)methyl]methanamine
CID 107038302

Frequently Asked Questions

What is the IUPAC name of 1-cyclohex-3-en-1-yl-N-(isoquinolin-6-ylmethyl)methanamine?
The IUPAC name of 1-cyclohex-3-en-1-yl-N-(isoquinolin-6-ylmethyl)methanamine (CID 107038257) is 1-cyclohex-3-en-1-yl-N-(isoquinolin-6-ylmethyl)methanamine.
What is the SMILES notation for 1-cyclohex-3-en-1-yl-N-(isoquinolin-6-ylmethyl)methanamine?
The canonical SMILES for 1-cyclohex-3-en-1-yl-N-(isoquinolin-6-ylmethyl)methanamine is C1=CCC(CNCc2ccc3cnccc3c2)CC1.
What is the InChIKey of 1-cyclohex-3-en-1-yl-N-(isoquinolin-6-ylmethyl)methanamine?
The InChIKey is UGPQLVWEWGPWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2/c1-2-4-14(5-3-1)11-19-12-15-6-7-17-13-18-9-8-16(17)10-15/h1-2,6-10,13-14,19H,3-5,11-12H2.
What are the key properties of 1-cyclohex-3-en-1-yl-N-(isoquinolin-6-ylmethyl)methanamine?
1-cyclohex-3-en-1-yl-N-(isoquinolin-6-ylmethyl)methanamine has a molecular weight of 252.36 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohex-3-en-1-yl-N-(isoquinolin-6-ylmethyl)methanamine is sourced from PubChem (CID 107038257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).