N-tert-butyl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanimine

C16H21N3 — CID 14105650

IUPACN-tert-butyl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanimine
SMILESCC(C)(C)/N=C/N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C16H21N3/c1-16(2,3)17-11-19-9-8-13-12-6-4-5-7-14(12)18-15(13)10-19/h4-7,11,18H,8-10H2,1-3H3/b17-11+
InChIKeyZRJDWWRQSMINQB-GZTJUZNOSA-N
MW255.37 g/mol
LogP3.35
Rot. Bonds1

About N-tert-butyl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanimine

N-tert-butyl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanimine (PubChem CID 14105650) has the molecular formula C16H21N3 and a molecular weight of 255.37 g/mol. Its IUPAC name is N-tert-butyl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanimine.

Molecular Properties

Compound NameN-tert-butyl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanimine
PubChem CID14105650
Molecular FormulaC16H21N3
Molecular Weight255.37 g/mol
Exact Mass255.17
IUPAC NameN-tert-butyl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanimine
SMILESCC(C)(C)/N=C/N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C16H21N3/c1-16(2,3)17-11-19-9-8-13-12-6-4-5-7-14(12)18-15(13)10-19/h4-7,11,18H,8-10H2,1-3H3/b17-11+
InChIKeyZRJDWWRQSMINQB-GZTJUZNOSA-N
XLogP3.35
TPSA31.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,3,4,9-tetrahydropyrido[3,4-b]indol-2-amine
CID 118402613
ethane;2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 156709486
2-fluoro-2-methyl-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol
CID 156709538
2-methyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole;molecular hydrogen
CID 143420706
ethane;1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylphosphane
CID 91258224
2-[(3-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 766064
2-(piperidin-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 22154185
1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propane-1-sulfonic acid
CID 87851999
N-methyl-N-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)acetamide
CID 130265518
2-(5-pyridin-2-ylpyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141492986
2-[(3-methylthiophen-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 40514091
2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)benzonitrile
CID 23936331

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanimine?
The IUPAC name of N-tert-butyl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanimine (CID 14105650) is N-tert-butyl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanimine.
What is the SMILES notation for N-tert-butyl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanimine?
The canonical SMILES for N-tert-butyl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanimine is CC(C)(C)/N=C/N1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of N-tert-butyl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanimine?
The InChIKey is ZRJDWWRQSMINQB-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H21N3/c1-16(2,3)17-11-19-9-8-13-12-6-4-5-7-14(12)18-15(13)10-19/h4-7,11,18H,8-10H2,1-3H3/b17-11+.
What are the key properties of N-tert-butyl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanimine?
N-tert-butyl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanimine has a molecular weight of 255.37 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanimine is sourced from PubChem (CID 14105650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).