1-[(N-methyl-4-nitroanilino)methyl]cyclopentan-1-ol

C13H18N2O3 — CID 115868650

IUPAC1-[(N-methyl-4-nitroanilino)methyl]cyclopentan-1-ol
SMILESCN(CC1(O)CCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O3/c1-14(10-13(16)8-2-3-9-13)11-4-6-12(7-5-11)15(17)18/h4-7,16H,2-3,8-10H2,1H3
InChIKeyHVZPYUWCKTWVLF-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.34
Rot. Bonds4

About 1-[(N-methyl-4-nitroanilino)methyl]cyclopentan-1-ol

1-[(N-methyl-4-nitroanilino)methyl]cyclopentan-1-ol (PubChem CID 115868650) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-[(N-methyl-4-nitroanilino)methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name1-[(N-methyl-4-nitroanilino)methyl]cyclopentan-1-ol
PubChem CID115868650
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name1-[(N-methyl-4-nitroanilino)methyl]cyclopentan-1-ol
SMILESCN(CC1(O)CCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O3/c1-14(10-13(16)8-2-3-9-13)11-4-6-12(7-5-11)15(17)18/h4-7,16H,2-3,8-10H2,1H3
InChIKeyHVZPYUWCKTWVLF-UHFFFAOYSA-N
XLogP2.34
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

1-[(3-methoxy-N-methyl-5-nitroanilino)methyl]cyclopentan-1-ol
CID 114952080
5-[(1-hydroxycyclopentyl)methyl-methylamino]-2-nitrobenzoic acid
CID 114949869
1-[(3-ethoxy-N-methyl-5-nitroanilino)methyl]cyclopentan-1-ol
CID 114952070
N-methyl-N-(1-methylcyclohexyl)-4-nitroaniline
CID 126549261
4-[(1-hydroxycyclopentyl)methyl-methylamino]-2-methylbenzonitrile
CID 114949288
4-[[methyl-(6-nitro-3-pyridinyl)amino]methyl]oxan-4-ol
CID 114952266
1-[(5-methoxy-N-methyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 115868661
1-[[(6-amino-5-nitropyrimidin-4-yl)-methylamino]methyl]cyclopentan-1-ol
CID 114953991
1-[(2-bromo-N,5-dimethyl-4-nitroanilino)methyl]cyclopentan-1-ol
CID 103269574
N-methyl-4-nitro-N-prop-2-enylaniline
CID 19702684
1-[[(6-methoxy-5-nitropyrimidin-4-yl)-methylamino]methyl]cyclopentan-1-ol
CID 114952069
1-[[4-(hydroxymethyl)-N-methyl-3-(trifluoromethyl)anilino]methyl]cyclopentan-1-ol
CID 114950302

Frequently Asked Questions

What is the IUPAC name of 1-[(N-methyl-4-nitroanilino)methyl]cyclopentan-1-ol?
The IUPAC name of 1-[(N-methyl-4-nitroanilino)methyl]cyclopentan-1-ol (CID 115868650) is 1-[(N-methyl-4-nitroanilino)methyl]cyclopentan-1-ol.
What is the SMILES notation for 1-[(N-methyl-4-nitroanilino)methyl]cyclopentan-1-ol?
The canonical SMILES for 1-[(N-methyl-4-nitroanilino)methyl]cyclopentan-1-ol is CN(CC1(O)CCCC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(N-methyl-4-nitroanilino)methyl]cyclopentan-1-ol?
The InChIKey is HVZPYUWCKTWVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-14(10-13(16)8-2-3-9-13)11-4-6-12(7-5-11)15(17)18/h4-7,16H,2-3,8-10H2,1H3.
What are the key properties of 1-[(N-methyl-4-nitroanilino)methyl]cyclopentan-1-ol?
1-[(N-methyl-4-nitroanilino)methyl]cyclopentan-1-ol has a molecular weight of 250.30 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(N-methyl-4-nitroanilino)methyl]cyclopentan-1-ol is sourced from PubChem (CID 115868650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).