[7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol

C14H21N3O3 — CID 4612

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IUPAC[7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol
SMILESCC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1
InChIInChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3
InChIKeyXCGYUJZMCCFSRP-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.81
Rot. Bonds5

About [7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol

[7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol (PubChem CID 4612) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is [7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol.

Molecular Properties

Compound Name[7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol
PubChem CID4612
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name[7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol
SMILESCC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1
InChIInChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3
InChIKeyXCGYUJZMCCFSRP-UHFFFAOYSA-N
XLogP1.81
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol
CID 6604363
[7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol;2,2,2-trichloro-1-dimethoxyphosphorylethanol
CID 87276883
[5-(hydroxymethyl)-2,4-dinitrophenyl]methanol
CID 3316930
methanesulfonate;(6-methyl-7-nitro-1,2,3,4-tetrahydroquinolin-2-yl)methyl-propan-2-ylazanium
CID 3015144
(2,4,5-trinitrophenyl)methanol
CID 53422846
4-[(2S)-2-methyl-6-nitro-1,2,3,4-tetrahydroquinolin-7-yl]butan-2-one
CID 7053327
N-[[(2S)-2,3-dihydro-1H-indol-2-yl]methyl]propan-2-amine
CID 130522123
(1R)-N-[(4-bromo-2-nitrophenyl)methyl]-1-cyclopentylethanamine
CID 104916362
6-(4-hydroxybutan-2-ylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 83186941
methane;(6-nitro-1,3-benzodioxol-5-yl)methanol
CID 67840486
(4-bromo-5-chloro-2-nitrophenyl)methanol
CID 131289970
N-[[(2S)-piperidin-2-yl]methyl]propan-2-amine
CID 59332807

Frequently Asked Questions

What is the IUPAC name of [7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol?
The IUPAC name of [7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol (CID 4612) is [7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol.
What is the SMILES notation for [7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol?
The canonical SMILES for [7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol is CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1.
What is the InChIKey of [7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol?
The InChIKey is XCGYUJZMCCFSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3.
What are the key properties of [7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol?
[7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol has a molecular weight of 279.34 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol is sourced from PubChem (CID 4612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).