methanol;1-methyl-3,4-dihydro-2H-quinolin-7-amine;1-methyl-7-nitro-3,4-dihydro-2H-quinoline;7-nitro-1,2,3,4-tetrahydroquinoline;1,2,3,4-tetrahydroquinoline

C39H51N7O5 — CID 159393172

IUPACmethanol;1-methyl-3,4-dihydro-2H-quinolin-7-amine;1-methyl-7-nitro-3,4-dihydro-2H-quinoline;7-nitro-1,2,3,4-tetrahydroquinoline;1,2,3,4-tetrahydroquinoline
SMILESCN1CCCc2ccc(N)cc21.CN1CCCc2ccc([N+](=O)[O-])cc21.CO.O=[N+]([O-])c1ccc2c(c1)NCCC2.c1ccc2c(c1)CCCN2
InChIInChI=1S/C10H12N2O2.C10H14N2.C9H10N2O2.C9H11N.CH4O/c1-11-6-2-3-8-4-5-9(12(13)14)7-10(8)11;1-12-6-2-3-8-4-5-9(11)7-10(8)12;12-11(13)8-4-3-7-2-1-5-10-9(7)6-8;1-2-6-9-8(4-1)5-3-7-10-9;1-2/h4-5,7H,2-3,6H2,1H3;4-5,7H,2-3,6,11H2,1H3;3-4,6,10H,1-2,5H2;1-2,4,6,10H,3,5,7H2;2H,1H3
InChIKeyLMJOOMRHYWJXIG-UHFFFAOYSA-N
MW697.88 g/mol
LogP7.23
Rot. Bonds2

About methanol;1-methyl-3,4-dihydro-2H-quinolin-7-amine;1-methyl-7-nitro-3,4-dihydro-2H-quinoline;7-nitro-1,2,3,4-tetrahydroquinoline;1,2,3,4-tetrahydroquinoline

methanol;1-methyl-3,4-dihydro-2H-quinolin-7-amine;1-methyl-7-nitro-3,4-dihydro-2H-quinoline;7-nitro-1,2,3,4-tetrahydroquinoline;1,2,3,4-tetrahydroquinoline (PubChem CID 159393172) has the molecular formula C39H51N7O5 and a molecular weight of 697.88 g/mol. Its IUPAC name is methanol;1-methyl-3,4-dihydro-2H-quinolin-7-amine;1-methyl-7-nitro-3,4-dihydro-2H-quinoline;7-nitro-1,2,3,4-tetrahydroquinoline;1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Namemethanol;1-methyl-3,4-dihydro-2H-quinolin-7-amine;1-methyl-7-nitro-3,4-dihydro-2H-quinoline;7-nitro-1,2,3,4-tetrahydroquinoline;1,2,3,4-tetrahydroquinoline
PubChem CID159393172
Molecular FormulaC39H51N7O5
Molecular Weight697.88 g/mol
Exact Mass697.40
IUPAC Namemethanol;1-methyl-3,4-dihydro-2H-quinolin-7-amine;1-methyl-7-nitro-3,4-dihydro-2H-quinoline;7-nitro-1,2,3,4-tetrahydroquinoline;1,2,3,4-tetrahydroquinoline
SMILESCN1CCCc2ccc(N)cc21.CN1CCCc2ccc([N+](=O)[O-])cc21.CO.O=[N+]([O-])c1ccc2c(c1)NCCC2.c1ccc2c(c1)CCCN2
InChIInChI=1S/C10H12N2O2.C10H14N2.C9H10N2O2.C9H11N.CH4O/c1-11-6-2-3-8-4-5-9(12(13)14)7-10(8)11;1-12-6-2-3-8-4-5-9(11)7-10(8)12;12-11(13)8-4-3-7-2-1-5-10-9(7)6-8;1-2-6-9-8(4-1)5-3-7-10-9;1-2/h4-5,7H,2-3,6H2,1H3;4-5,7H,2-3,6,11H2,1H3;3-4,6,10H,1-2,5H2;1-2,4,6,10H,3,5,7H2;2H,1H3
InChIKeyLMJOOMRHYWJXIG-UHFFFAOYSA-N
XLogP7.23
TPSA163.07 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.88
LogP ≤ 57.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanol;1-methyl-3,4-dihydro-2H-quinolin-7-amine;1-methyl-7-nitro-3,4-dihydro-2H-quinoline;7-nitro-1,2,3,4-tetrahydroquinoline;1,2,3,4-tetrahydroquinoline?
The IUPAC name of methanol;1-methyl-3,4-dihydro-2H-quinolin-7-amine;1-methyl-7-nitro-3,4-dihydro-2H-quinoline;7-nitro-1,2,3,4-tetrahydroquinoline;1,2,3,4-tetrahydroquinoline (CID 159393172) is methanol;1-methyl-3,4-dihydro-2H-quinolin-7-amine;1-methyl-7-nitro-3,4-dihydro-2H-quinoline;7-nitro-1,2,3,4-tetrahydroquinoline;1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for methanol;1-methyl-3,4-dihydro-2H-quinolin-7-amine;1-methyl-7-nitro-3,4-dihydro-2H-quinoline;7-nitro-1,2,3,4-tetrahydroquinoline;1,2,3,4-tetrahydroquinoline?
The canonical SMILES for methanol;1-methyl-3,4-dihydro-2H-quinolin-7-amine;1-methyl-7-nitro-3,4-dihydro-2H-quinoline;7-nitro-1,2,3,4-tetrahydroquinoline;1,2,3,4-tetrahydroquinoline is CN1CCCc2ccc(N)cc21.CN1CCCc2ccc([N+](=O)[O-])cc21.CO.O=[N+]([O-])c1ccc2c(c1)NCCC2.c1ccc2c(c1)CCCN2.
What is the InChIKey of methanol;1-methyl-3,4-dihydro-2H-quinolin-7-amine;1-methyl-7-nitro-3,4-dihydro-2H-quinoline;7-nitro-1,2,3,4-tetrahydroquinoline;1,2,3,4-tetrahydroquinoline?
The InChIKey is LMJOOMRHYWJXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2.C10H14N2.C9H10N2O2.C9H11N.CH4O/c1-11-6-2-3-8-4-5-9(12(13)14)7-10(8)11;1-12-6-2-3-8-4-5-9(11)7-10(8)12;12-11(13)8-4-3-7-2-1-5-10-9(7)6-8;1-2-6-9-8(4-1)5-3-7-10-9;1-2/h4-5,7H,2-3,6H2,1H3;4-5,7H,2-3,6,11H2,1H3;3-4,6,10H,1-2,5H2;1-2,4,6,10H,3,5,7H2;2H,1H3.
What are the key properties of methanol;1-methyl-3,4-dihydro-2H-quinolin-7-amine;1-methyl-7-nitro-3,4-dihydro-2H-quinoline;7-nitro-1,2,3,4-tetrahydroquinoline;1,2,3,4-tetrahydroquinoline?
methanol;1-methyl-3,4-dihydro-2H-quinolin-7-amine;1-methyl-7-nitro-3,4-dihydro-2H-quinoline;7-nitro-1,2,3,4-tetrahydroquinoline;1,2,3,4-tetrahydroquinoline has a molecular weight of 697.88 g/mol, XLogP of 7.23, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;1-methyl-3,4-dihydro-2H-quinolin-7-amine;1-methyl-7-nitro-3,4-dihydro-2H-quinoline;7-nitro-1,2,3,4-tetrahydroquinoline;1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 159393172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).