2-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]cyclohexan-1-ol

C14H20N2O5 — CID 60889351

IUPAC2-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]cyclohexan-1-ol
SMILESCOc1cc(CN)c([N+](=O)[O-])cc1OC1CCCCC1O
InChIInChI=1S/C14H20N2O5/c1-20-13-6-9(8-15)10(16(18)19)7-14(13)21-12-5-3-2-4-11(12)17/h6-7,11-12,17H,2-5,8,15H2,1H3
InChIKeyKMQZISDQSZNXSM-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.74
Rot. Bonds5

About 2-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]cyclohexan-1-ol

2-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]cyclohexan-1-ol (PubChem CID 60889351) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]cyclohexan-1-ol
PubChem CID60889351
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name2-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]cyclohexan-1-ol
SMILESCOc1cc(CN)c([N+](=O)[O-])cc1OC1CCCCC1O
InChIInChI=1S/C14H20N2O5/c1-20-13-6-9(8-15)10(16(18)19)7-14(13)21-12-5-3-2-4-11(12)17/h6-7,11-12,17H,2-5,8,15H2,1H3
InChIKeyKMQZISDQSZNXSM-UHFFFAOYSA-N
XLogP1.74
TPSA107.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

trans-(1S,2S)-2-(2-methoxy-5-nitrophenoxy)cyclohexan-1-ol
CID 102732545
trans-(1S,2S)-2-(2,4-dimethyl-5-nitrophenoxy)cyclopentan-1-ol
CID 114088176
2-(4-methoxy-3-nitrophenoxy)cyclopentan-1-ol
CID 103202112
2-(4-methoxy-2-nitrophenoxy)cyclopentan-1-ol
CID 60879534
(4,5-dimethoxy-2-nitrophenyl)methyl N,N-dicyclohexylcarbamate
CID 67004053
(5-methoxy-2-nitro-4-pentoxyphenyl)methanamine
CID 43311550
4-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]butanoic acid
CID 91418392
2-(2-fluoro-5-methyl-4-nitrophenoxy)cyclohexan-1-ol
CID 114417732
2-(4,5-dichloro-2-nitrophenoxy)cyclopentan-1-ol
CID 107501246
cis-(1R,2S)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine
CID 792195
4-cyclopentyloxy-5-methoxy-2-nitrobenzoic acid
CID 43311662
2-[4-(hydroxymethyl)-2-nitrophenoxy]cyclopentan-1-ol
CID 60884404

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]cyclohexan-1-ol?
The IUPAC name of 2-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]cyclohexan-1-ol (CID 60889351) is 2-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]cyclohexan-1-ol.
What is the SMILES notation for 2-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]cyclohexan-1-ol?
The canonical SMILES for 2-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]cyclohexan-1-ol is COc1cc(CN)c([N+](=O)[O-])cc1OC1CCCCC1O.
What is the InChIKey of 2-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]cyclohexan-1-ol?
The InChIKey is KMQZISDQSZNXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-20-13-6-9(8-15)10(16(18)19)7-14(13)21-12-5-3-2-4-11(12)17/h6-7,11-12,17H,2-5,8,15H2,1H3.
What are the key properties of 2-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]cyclohexan-1-ol?
2-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]cyclohexan-1-ol has a molecular weight of 296.32 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]cyclohexan-1-ol is sourced from PubChem (CID 60889351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).