2-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclohexan-1-ol

C14H19ClN2O3 — CID 64911603

IUPAC2-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1ccc(CNCC2CCCCC2O)c(Cl)c1
InChIInChI=1S/C14H19ClN2O3/c15-13-7-12(17(19)20)6-5-10(13)8-16-9-11-3-1-2-4-14(11)18/h5-7,11,14,16,18H,1-4,8-9H2
InChIKeyGXDPQGNRJFUTJA-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.89
Rot. Bonds5

About 2-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclohexan-1-ol

2-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclohexan-1-ol (PubChem CID 64911603) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 2-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
PubChem CID64911603
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name2-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1ccc(CNCC2CCCCC2O)c(Cl)c1
InChIInChI=1S/C14H19ClN2O3/c15-13-7-12(17(19)20)6-5-10(13)8-16-9-11-3-1-2-4-14(11)18/h5-7,11,14,16,18H,1-4,8-9H2
InChIKeyGXDPQGNRJFUTJA-UHFFFAOYSA-N
XLogP2.89
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.89
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

2-[[(2-chlorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 64926908
4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120961727
N-[(2-bromo-4-nitrophenyl)methyl]-1-(2-methylcyclohexyl)methanamine
CID 63492255
N-[(2-chloro-5-nitrophenyl)methyl]-1-(thian-4-yl)methanamine
CID 115625936
2-[[(3-fluoro-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 115980488
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-4-nitrophenyl)methyl]methanamine
CID 66396958
1-cyclobutyl-N-[(2,4-dinitrophenyl)methyl]methanamine
CID 66223273
2-[(2-amino-4-nitroanilino)methyl]cyclohexan-1-ol
CID 64927648
[1-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 115454769
N-[(2-chloro-4-nitrophenyl)methyl]-1-oxothian-4-amine
CID 104665786
N-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexylethanamine
CID 63448659
4-chloro-2-[[(2-hydroxycyclohexyl)methylamino]methyl]phenol
CID 64928657

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclohexan-1-ol?
The IUPAC name of 2-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclohexan-1-ol (CID 64911603) is 2-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 2-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclohexan-1-ol?
The canonical SMILES for 2-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclohexan-1-ol is O=[N+]([O-])c1ccc(CNCC2CCCCC2O)c(Cl)c1.
What is the InChIKey of 2-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclohexan-1-ol?
The InChIKey is GXDPQGNRJFUTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c15-13-7-12(17(19)20)6-5-10(13)8-16-9-11-3-1-2-4-14(11)18/h5-7,11,14,16,18H,1-4,8-9H2.
What are the key properties of 2-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclohexan-1-ol?
2-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclohexan-1-ol has a molecular weight of 298.77 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 64911603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).