2-[[(3-nitro-4-propan-2-ylphenyl)methylamino]methyl]cyclopentan-1-ol

C16H24N2O3 — CID 111469366

IUPAC2-[[(3-nitro-4-propan-2-ylphenyl)methylamino]methyl]cyclopentan-1-ol
SMILESCC(C)c1ccc(CNCC2CCCC2O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H24N2O3/c1-11(2)14-7-6-12(8-15(14)18(20)21)9-17-10-13-4-3-5-16(13)19/h6-8,11,13,16-17,19H,3-5,9-10H2,1-2H3
InChIKeyRCACTPBTEFGFFI-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.97
Rot. Bonds6

About 2-[[(3-nitro-4-propan-2-ylphenyl)methylamino]methyl]cyclopentan-1-ol

2-[[(3-nitro-4-propan-2-ylphenyl)methylamino]methyl]cyclopentan-1-ol (PubChem CID 111469366) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[[(3-nitro-4-propan-2-ylphenyl)methylamino]methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name2-[[(3-nitro-4-propan-2-ylphenyl)methylamino]methyl]cyclopentan-1-ol
PubChem CID111469366
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-[[(3-nitro-4-propan-2-ylphenyl)methylamino]methyl]cyclopentan-1-ol
SMILESCC(C)c1ccc(CNCC2CCCC2O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H24N2O3/c1-11(2)14-7-6-12(8-15(14)18(20)21)9-17-10-13-4-3-5-16(13)19/h6-8,11,13,16-17,19H,3-5,9-10H2,1-2H3
InChIKeyRCACTPBTEFGFFI-UHFFFAOYSA-N
XLogP2.97
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

cis-(1S,2R)-2-[[[(1S)-1-(2-methyl-3-nitrophenyl)ethyl]amino]methyl]cyclopentan-1-ol
CID 97323079
2-[[[3-(difluoromethyl)phenyl]methylamino]methyl]cyclopentan-1-ol
CID 115526586
2-[[(3-fluoro-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 115980488
3-[[(4-bromo-3-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 103699895
N-[(4-chloro-3-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115603094
4-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylamino]pentanoic acid
CID 120510087
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]cyclohexan-1-ol
CID 64927485
N-[(4-chloro-3-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 78943672
N-[[4-(cyclobutylmethoxy)-3-nitrophenyl]methyl]ethanamine
CID 65460286
1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-N-[(3-nitro-4-propan-2-ylphenyl)methyl]ethanamine
CID 119138814
N-[(4-chloro-3-nitrophenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 78971596
2-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 64929394

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-nitro-4-propan-2-ylphenyl)methylamino]methyl]cyclopentan-1-ol?
The IUPAC name of 2-[[(3-nitro-4-propan-2-ylphenyl)methylamino]methyl]cyclopentan-1-ol (CID 111469366) is 2-[[(3-nitro-4-propan-2-ylphenyl)methylamino]methyl]cyclopentan-1-ol.
What is the SMILES notation for 2-[[(3-nitro-4-propan-2-ylphenyl)methylamino]methyl]cyclopentan-1-ol?
The canonical SMILES for 2-[[(3-nitro-4-propan-2-ylphenyl)methylamino]methyl]cyclopentan-1-ol is CC(C)c1ccc(CNCC2CCCC2O)cc1[N+](=O)[O-].
What is the InChIKey of 2-[[(3-nitro-4-propan-2-ylphenyl)methylamino]methyl]cyclopentan-1-ol?
The InChIKey is RCACTPBTEFGFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11(2)14-7-6-12(8-15(14)18(20)21)9-17-10-13-4-3-5-16(13)19/h6-8,11,13,16-17,19H,3-5,9-10H2,1-2H3.
What are the key properties of 2-[[(3-nitro-4-propan-2-ylphenyl)methylamino]methyl]cyclopentan-1-ol?
2-[[(3-nitro-4-propan-2-ylphenyl)methylamino]methyl]cyclopentan-1-ol has a molecular weight of 292.38 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-nitro-4-propan-2-ylphenyl)methylamino]methyl]cyclopentan-1-ol is sourced from PubChem (CID 111469366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).