6-[(3-methoxy-5-nitrophenyl)methylamino]hexan-1-ol

C14H22N2O4 — CID 107851695

IUPAC6-[(3-methoxy-5-nitrophenyl)methylamino]hexan-1-ol
SMILESCOc1cc(CNCCCCCCO)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O4/c1-20-14-9-12(8-13(10-14)16(18)19)11-15-6-4-2-3-5-7-17/h8-10,15,17H,2-7,11H2,1H3
InChIKeyFRRHCCWZVXQPMJ-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.25
Rot. Bonds10

About 6-[(3-methoxy-5-nitrophenyl)methylamino]hexan-1-ol

6-[(3-methoxy-5-nitrophenyl)methylamino]hexan-1-ol (PubChem CID 107851695) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 6-[(3-methoxy-5-nitrophenyl)methylamino]hexan-1-ol.

Molecular Properties

Compound Name6-[(3-methoxy-5-nitrophenyl)methylamino]hexan-1-ol
PubChem CID107851695
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name6-[(3-methoxy-5-nitrophenyl)methylamino]hexan-1-ol
SMILESCOc1cc(CNCCCCCCO)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O4/c1-20-14-9-12(8-13(10-14)16(18)19)11-15-6-4-2-3-5-7-17/h8-10,15,17H,2-7,11H2,1H3
InChIKeyFRRHCCWZVXQPMJ-UHFFFAOYSA-N
XLogP2.25
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N',N'-diethyl-N-[(3-methoxy-5-nitrophenyl)methyl]propane-1,3-diamine
CID 81145400
3-[(3-methoxy-5-nitrophenyl)methylamino]propanamide
CID 81150060
4-[(3-methoxy-5-nitrophenyl)methylamino]pentan-1-ol
CID 81154988
N-[(3-methoxy-5-nitrophenyl)methyl]pent-3-yn-1-amine
CID 116643816
2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide
CID 81150122
N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 81149981
3-(3-methoxy-5-nitrophenoxy)propan-1-ol
CID 178030483
1-[(3-methoxy-5-nitrophenyl)methylamino]-2-methylbutan-2-ol
CID 81154709
N-[(3-methoxy-5-nitrophenyl)methyl]-2-thiophen-3-ylethanamine
CID 81150360
N-tert-butyl-2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide
CID 115356370
N-[(3-methoxy-5-nitrophenyl)methyl]-2-thiophen-2-ylethanamine
CID 81150404
5-(3-methoxy-N-methyl-5-nitroanilino)pentan-1-ol
CID 107203458

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methoxy-5-nitrophenyl)methylamino]hexan-1-ol?
The IUPAC name of 6-[(3-methoxy-5-nitrophenyl)methylamino]hexan-1-ol (CID 107851695) is 6-[(3-methoxy-5-nitrophenyl)methylamino]hexan-1-ol.
What is the SMILES notation for 6-[(3-methoxy-5-nitrophenyl)methylamino]hexan-1-ol?
The canonical SMILES for 6-[(3-methoxy-5-nitrophenyl)methylamino]hexan-1-ol is COc1cc(CNCCCCCCO)cc([N+](=O)[O-])c1.
What is the InChIKey of 6-[(3-methoxy-5-nitrophenyl)methylamino]hexan-1-ol?
The InChIKey is FRRHCCWZVXQPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-20-14-9-12(8-13(10-14)16(18)19)11-15-6-4-2-3-5-7-17/h8-10,15,17H,2-7,11H2,1H3.
What are the key properties of 6-[(3-methoxy-5-nitrophenyl)methylamino]hexan-1-ol?
6-[(3-methoxy-5-nitrophenyl)methylamino]hexan-1-ol has a molecular weight of 282.34 g/mol, XLogP of 2.25, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methoxy-5-nitrophenyl)methylamino]hexan-1-ol is sourced from PubChem (CID 107851695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).