[1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-yl]methanamine;hydrochloride

C14H22ClN3O3 — CID 119916181

IUPAC[1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-yl]methanamine;hydrochloride
SMILESCOc1ccc([N+](=O)[O-])cc1CN1CCCCC1CN.Cl
InChIInChI=1S/C14H21N3O3.ClH/c1-20-14-6-5-12(17(18)19)8-11(14)10-16-7-3-2-4-13(16)9-15;/h5-6,8,13H,2-4,7,9-10,15H2,1H3;1H
InChIKeyMIBWTBUQYDLKRU-UHFFFAOYSA-N
MW315.80 g/mol
LogP2.34
Rot. Bonds5

About [1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-yl]methanamine;hydrochloride

[1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-yl]methanamine;hydrochloride (PubChem CID 119916181) has the molecular formula C14H22ClN3O3 and a molecular weight of 315.80 g/mol. Its IUPAC name is [1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-yl]methanamine;hydrochloride
PubChem CID119916181
Molecular FormulaC14H22ClN3O3
Molecular Weight315.80 g/mol
Exact Mass315.13
IUPAC Name[1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-yl]methanamine;hydrochloride
SMILESCOc1ccc([N+](=O)[O-])cc1CN1CCCCC1CN.Cl
InChIInChI=1S/C14H21N3O3.ClH/c1-20-14-6-5-12(17(18)19)8-11(14)10-16-7-3-2-4-13(16)9-15;/h5-6,8,13H,2-4,7,9-10,15H2,1H3;1H
InChIKeyMIBWTBUQYDLKRU-UHFFFAOYSA-N
XLogP2.34
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 52.34
H-Bond Donors ≤ 51
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

3-[1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 111103059
1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904561
1-[(2-methoxy-5-nitrophenyl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 119919666
[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-2-yl]methanamine
CID 103351293
1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-one;hydrochloride
CID 56773501
1-[1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119922573
[1-[(4-bromo-2-nitrophenyl)methyl]piperidin-2-yl]methanamine
CID 114382185
methyl 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730564
[1-(3-methoxy-4-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969231
[1-[[2-(ethylamino)-5-nitrophenyl]methyl]piperidin-2-yl]methanol
CID 62208607
[1-[(4-methoxy-3-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116637425
[2-[2-(1-methylpiperidin-2-yl)ethyl]-4-nitrophenyl] hydrogen carbonate;hydrochloride
CID 141393691

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-yl]methanamine;hydrochloride?
The IUPAC name of [1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-yl]methanamine;hydrochloride (CID 119916181) is [1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-yl]methanamine;hydrochloride?
The canonical SMILES for [1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-yl]methanamine;hydrochloride is COc1ccc([N+](=O)[O-])cc1CN1CCCCC1CN.Cl.
What is the InChIKey of [1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-yl]methanamine;hydrochloride?
The InChIKey is MIBWTBUQYDLKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3.ClH/c1-20-14-6-5-12(17(18)19)8-11(14)10-16-7-3-2-4-13(16)9-15;/h5-6,8,13H,2-4,7,9-10,15H2,1H3;1H.
What are the key properties of [1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-yl]methanamine;hydrochloride?
[1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-yl]methanamine;hydrochloride has a molecular weight of 315.80 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-yl]methanamine;hydrochloride is sourced from PubChem (CID 119916181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).