3,3-dimethyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1,5-dioxecan-8-amine

C18H28N2O4 — CID 154525928

IUPAC3,3-dimethyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1,5-dioxecan-8-amine
SMILESC[C@H](NC1CCOCC(C)(C)COCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H28N2O4/c1-14(15-4-6-17(7-5-15)20(21)22)19-16-8-10-23-12-18(2,3)13-24-11-9-16/h4-7,14,16,19H,8-13H2,1-3H3/t14-/m0/s1
InChIKeyJYPDGICZVSMYPD-AWEZNQCLSA-N
MW336.43 g/mol
LogP3.47
Rot. Bonds4

About 3,3-dimethyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1,5-dioxecan-8-amine

3,3-dimethyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1,5-dioxecan-8-amine (PubChem CID 154525928) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is 3,3-dimethyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1,5-dioxecan-8-amine.

Molecular Properties

Compound Name3,3-dimethyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1,5-dioxecan-8-amine
PubChem CID154525928
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name3,3-dimethyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1,5-dioxecan-8-amine
SMILESC[C@H](NC1CCOCC(C)(C)COCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H28N2O4/c1-14(15-4-6-17(7-5-15)20(21)22)19-16-8-10-23-12-18(2,3)13-24-11-9-16/h4-7,14,16,19H,8-13H2,1-3H3/t14-/m0/s1
InChIKeyJYPDGICZVSMYPD-AWEZNQCLSA-N
XLogP3.47
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1,5-dioxecan-8-amine?
The IUPAC name of 3,3-dimethyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1,5-dioxecan-8-amine (CID 154525928) is 3,3-dimethyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1,5-dioxecan-8-amine.
What is the SMILES notation for 3,3-dimethyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1,5-dioxecan-8-amine?
The canonical SMILES for 3,3-dimethyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1,5-dioxecan-8-amine is C[C@H](NC1CCOCC(C)(C)COCC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3,3-dimethyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1,5-dioxecan-8-amine?
The InChIKey is JYPDGICZVSMYPD-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-14(15-4-6-17(7-5-15)20(21)22)19-16-8-10-23-12-18(2,3)13-24-11-9-16/h4-7,14,16,19H,8-13H2,1-3H3/t14-/m0/s1.
What are the key properties of 3,3-dimethyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1,5-dioxecan-8-amine?
3,3-dimethyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1,5-dioxecan-8-amine has a molecular weight of 336.43 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1,5-dioxecan-8-amine is sourced from PubChem (CID 154525928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).