N-[(2-chloro-5-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine

C14H19ClN2O3 — CID 103768954

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine
SMILESCC(NCc1cc([N+](=O)[O-])ccc1Cl)C1CCOCC1
InChIInChI=1S/C14H19ClN2O3/c1-10(11-4-6-20-7-5-11)16-9-12-8-13(17(18)19)2-3-14(12)15/h2-3,8,10-11,16H,4-7,9H2,1H3
InChIKeyAYPKHJMCTPQHPC-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.15
Rot. Bonds5

About N-[(2-chloro-5-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine

N-[(2-chloro-5-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine (PubChem CID 103768954) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine
PubChem CID103768954
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine
SMILESCC(NCc1cc([N+](=O)[O-])ccc1Cl)C1CCOCC1
InChIInChI=1S/C14H19ClN2O3/c1-10(11-4-6-20-7-5-11)16-9-12-8-13(17(18)19)2-3-14(12)15/h2-3,8,10-11,16H,4-7,9H2,1H3
InChIKeyAYPKHJMCTPQHPC-UHFFFAOYSA-N
XLogP3.15
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.15
H-Bond Donors ≤ 51
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

(1R)-N-[(2-chloro-5-nitrophenyl)methyl]-1-cyclohexylethanamine
CID 81384193
N-[(2-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103901284
2-[(2-chloro-5-nitrophenyl)methylamino]propan-1-ol
CID 43499430
N-[(2-chloro-5-nitrophenyl)methyl]-4-methyloxan-4-amine
CID 115758109
N-[(2,4-dichlorophenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103768975
2-chloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 113483376
N-[(2-chloro-5-nitrophenyl)methyl]but-3-en-2-amine
CID 115691062
(1R)-1-cyclohexyl-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 81388796
3-chloro-4-[[1-(oxan-4-yl)ethylamino]methyl]benzonitrile
CID 102676331
N-[(2-chloro-5-nitrophenyl)methyl]cyclobutanamine
CID 62415324
N-[(2-chloro-5-nitrophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 61471859
2-fluoro-4-nitro-N-[1-(oxan-4-yl)ethyl]aniline
CID 103768416

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine (CID 103768954) is N-[(2-chloro-5-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine is CC(NCc1cc([N+](=O)[O-])ccc1Cl)C1CCOCC1.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine?
The InChIKey is AYPKHJMCTPQHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-10(11-4-6-20-7-5-11)16-9-12-8-13(17(18)19)2-3-14(12)15/h2-3,8,10-11,16H,4-7,9H2,1H3.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine?
N-[(2-chloro-5-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine has a molecular weight of 298.77 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine is sourced from PubChem (CID 103768954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).