(1R)-N-[(2-chloro-5-nitrophenyl)methyl]-1-cyclohexylethanamine

C15H21ClN2O2 — CID 81384193

IUPAC(1R)-N-[(2-chloro-5-nitrophenyl)methyl]-1-cyclohexylethanamine
SMILESC[C@@H](NCc1cc([N+](=O)[O-])ccc1Cl)C1CCCCC1
InChIInChI=1S/C15H21ClN2O2/c1-11(12-5-3-2-4-6-12)17-10-13-9-14(18(19)20)7-8-15(13)16/h7-9,11-12,17H,2-6,10H2,1H3/t11-/m1/s1
InChIKeyBJUVLAGINSYZQG-LLVKDONJSA-N
MW296.80 g/mol
LogP4.31
Rot. Bonds5

About (1R)-N-[(2-chloro-5-nitrophenyl)methyl]-1-cyclohexylethanamine

(1R)-N-[(2-chloro-5-nitrophenyl)methyl]-1-cyclohexylethanamine (PubChem CID 81384193) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is (1R)-N-[(2-chloro-5-nitrophenyl)methyl]-1-cyclohexylethanamine.

Molecular Properties

Compound Name(1R)-N-[(2-chloro-5-nitrophenyl)methyl]-1-cyclohexylethanamine
PubChem CID81384193
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name(1R)-N-[(2-chloro-5-nitrophenyl)methyl]-1-cyclohexylethanamine
SMILESC[C@@H](NCc1cc([N+](=O)[O-])ccc1Cl)C1CCCCC1
InChIInChI=1S/C15H21ClN2O2/c1-11(12-5-3-2-4-6-12)17-10-13-9-14(18(19)20)7-8-15(13)16/h7-9,11-12,17H,2-6,10H2,1H3/t11-/m1/s1
InChIKeyBJUVLAGINSYZQG-LLVKDONJSA-N
XLogP4.31
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[(2-chloro-5-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103768954
(1R)-1-cyclohexyl-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 81388796
(1S)-1-cyclohexyl-N-[(2,5-dichlorophenyl)methyl]ethanamine
CID 81384496
(1R)-1-cyclohexyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 81384909
2-[(2-chloro-5-nitrophenyl)methylamino]propan-1-ol
CID 43499430
(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-cyclohexylethanamine
CID 81384533
N-[(2-chloro-5-nitrophenyl)methyl]cyclobutanamine
CID 62415324
N-[(2-chloro-5-nitrophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 61471859
N-[(2-chloro-5-nitrophenyl)methyl]but-3-en-2-amine
CID 115691062
(1R)-1-cyclohexyl-N-[(2-nitrophenyl)methyl]ethanamine
CID 81384906
N-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexylethanamine
CID 63448659
N-[(2-chloro-5-nitrophenyl)methyl]-1-ethylpiperidin-3-amine
CID 61170567

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(2-chloro-5-nitrophenyl)methyl]-1-cyclohexylethanamine?
The IUPAC name of (1R)-N-[(2-chloro-5-nitrophenyl)methyl]-1-cyclohexylethanamine (CID 81384193) is (1R)-N-[(2-chloro-5-nitrophenyl)methyl]-1-cyclohexylethanamine.
What is the SMILES notation for (1R)-N-[(2-chloro-5-nitrophenyl)methyl]-1-cyclohexylethanamine?
The canonical SMILES for (1R)-N-[(2-chloro-5-nitrophenyl)methyl]-1-cyclohexylethanamine is C[C@@H](NCc1cc([N+](=O)[O-])ccc1Cl)C1CCCCC1.
What is the InChIKey of (1R)-N-[(2-chloro-5-nitrophenyl)methyl]-1-cyclohexylethanamine?
The InChIKey is BJUVLAGINSYZQG-LLVKDONJSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-11(12-5-3-2-4-6-12)17-10-13-9-14(18(19)20)7-8-15(13)16/h7-9,11-12,17H,2-6,10H2,1H3/t11-/m1/s1.
What are the key properties of (1R)-N-[(2-chloro-5-nitrophenyl)methyl]-1-cyclohexylethanamine?
(1R)-N-[(2-chloro-5-nitrophenyl)methyl]-1-cyclohexylethanamine has a molecular weight of 296.80 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(2-chloro-5-nitrophenyl)methyl]-1-cyclohexylethanamine is sourced from PubChem (CID 81384193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).