[1-[(4-methoxy-2-nitroanilino)methyl]cyclopentyl]methanol

C14H20N2O4 — CID 115360765

IUPAC[1-[(4-methoxy-2-nitroanilino)methyl]cyclopentyl]methanol
SMILESCOc1ccc(NCC2(CO)CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O4/c1-20-11-4-5-12(13(8-11)16(18)19)15-9-14(10-17)6-2-3-7-14/h4-5,8,15,17H,2-3,6-7,9-10H2,1H3
InChIKeyOOXWQHSBAJNJQS-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.57
Rot. Bonds6

About [1-[(4-methoxy-2-nitroanilino)methyl]cyclopentyl]methanol

[1-[(4-methoxy-2-nitroanilino)methyl]cyclopentyl]methanol (PubChem CID 115360765) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is [1-[(4-methoxy-2-nitroanilino)methyl]cyclopentyl]methanol.

Molecular Properties

Compound Name[1-[(4-methoxy-2-nitroanilino)methyl]cyclopentyl]methanol
PubChem CID115360765
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name[1-[(4-methoxy-2-nitroanilino)methyl]cyclopentyl]methanol
SMILESCOc1ccc(NCC2(CO)CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O4/c1-20-11-4-5-12(13(8-11)16(18)19)15-9-14(10-17)6-2-3-7-14/h4-5,8,15,17H,2-3,6-7,9-10H2,1H3
InChIKeyOOXWQHSBAJNJQS-UHFFFAOYSA-N
XLogP2.57
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-[(1-aminocyclobutyl)methyl]-4-methoxy-2-nitroaniline
CID 103353990
4-methoxy-N-[(1-methylsulfanylcyclobutyl)methyl]-2-nitroaniline
CID 107268874
3-[(4-methoxy-2-nitroanilino)methyl]oxolan-3-ol
CID 103847676
N-[(1-ethylcyclopropyl)methyl]-5-methoxy-2-nitroaniline
CID 103736861
2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-methoxybenzoic acid
CID 103968378
N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxy-2-nitroaniline
CID 103989943
[1-[(2-amino-5-methoxyanilino)methyl]cyclohexyl]methanol
CID 103965437
[1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexyl]methanol
CID 103967307
2-[2-(4-methoxy-2-nitroanilino)ethoxy]acetic acid
CID 79456576
4-(4-methoxy-2-nitroanilino)-3-methylbutan-1-ol
CID 66107109
1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 78954867
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methoxy-2-nitroanilino)methyl]cyclopentyl]methanol?
The IUPAC name of [1-[(4-methoxy-2-nitroanilino)methyl]cyclopentyl]methanol (CID 115360765) is [1-[(4-methoxy-2-nitroanilino)methyl]cyclopentyl]methanol.
What is the SMILES notation for [1-[(4-methoxy-2-nitroanilino)methyl]cyclopentyl]methanol?
The canonical SMILES for [1-[(4-methoxy-2-nitroanilino)methyl]cyclopentyl]methanol is COc1ccc(NCC2(CO)CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of [1-[(4-methoxy-2-nitroanilino)methyl]cyclopentyl]methanol?
The InChIKey is OOXWQHSBAJNJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-20-11-4-5-12(13(8-11)16(18)19)15-9-14(10-17)6-2-3-7-14/h4-5,8,15,17H,2-3,6-7,9-10H2,1H3.
What are the key properties of [1-[(4-methoxy-2-nitroanilino)methyl]cyclopentyl]methanol?
[1-[(4-methoxy-2-nitroanilino)methyl]cyclopentyl]methanol has a molecular weight of 280.32 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methoxy-2-nitroanilino)methyl]cyclopentyl]methanol is sourced from PubChem (CID 115360765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).