1-cyclohex-3-en-1-yl-N-[(2,4-dinitrophenyl)methyl]methanamine

C14H17N3O4 — CID 66221997

IUPAC1-cyclohex-3-en-1-yl-N-[(2,4-dinitrophenyl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(CNCC2CC=CCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17N3O4/c18-16(19)13-7-6-12(14(8-13)17(20)21)10-15-9-11-4-2-1-3-5-11/h1-2,6-8,11,15H,3-5,9-10H2
InChIKeyONVOSWGTJLAKBP-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.95
Rot. Bonds6

About 1-cyclohex-3-en-1-yl-N-[(2,4-dinitrophenyl)methyl]methanamine

1-cyclohex-3-en-1-yl-N-[(2,4-dinitrophenyl)methyl]methanamine (PubChem CID 66221997) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 1-cyclohex-3-en-1-yl-N-[(2,4-dinitrophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-cyclohex-3-en-1-yl-N-[(2,4-dinitrophenyl)methyl]methanamine
PubChem CID66221997
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name1-cyclohex-3-en-1-yl-N-[(2,4-dinitrophenyl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(CNCC2CC=CCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17N3O4/c18-16(19)13-7-6-12(14(8-13)17(20)21)10-15-9-11-4-2-1-3-5-11/h1-2,6-8,11,15H,3-5,9-10H2
InChIKeyONVOSWGTJLAKBP-UHFFFAOYSA-N
XLogP2.95
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyclobutyl-N-[(2,4-dinitrophenyl)methyl]methanamine
CID 66223273
3-[[(2,4-dinitrophenyl)methylamino]methyl]cyclopentan-1-ol
CID 107095590
N-[(2,4-dinitrophenyl)methyl]cyclohexanamine
CID 66223052
2-[(cyclopropylmethylamino)methyl]-4-nitrophenol
CID 115602981
2-[(2,4-dinitrophenyl)methylamino]cyclohexan-1-ol
CID 66222847
N-[(2,4-dinitrophenyl)methyl]prop-2-en-1-amine
CID 66222839
1-cyclopropyl-3-(2,4-dinitrophenyl)propan-1-ol
CID 66223940
2-[(2,4-dinitrophenyl)methylamino]-N-ethylacetamide
CID 66221346
1-(2-cyclohex-3-en-1-ylethyl)-3-nitrobenzene
CID 90317395
N-[(2,4-dinitrophenyl)methyl]hexan-1-amine
CID 66221782
N-(cyclohex-3-en-1-ylmethyl)-2,5-dimethyl-4-nitroaniline
CID 103144978
1-cyclopentyl-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine
CID 43371036

Frequently Asked Questions

What is the IUPAC name of 1-cyclohex-3-en-1-yl-N-[(2,4-dinitrophenyl)methyl]methanamine?
The IUPAC name of 1-cyclohex-3-en-1-yl-N-[(2,4-dinitrophenyl)methyl]methanamine (CID 66221997) is 1-cyclohex-3-en-1-yl-N-[(2,4-dinitrophenyl)methyl]methanamine.
What is the SMILES notation for 1-cyclohex-3-en-1-yl-N-[(2,4-dinitrophenyl)methyl]methanamine?
The canonical SMILES for 1-cyclohex-3-en-1-yl-N-[(2,4-dinitrophenyl)methyl]methanamine is O=[N+]([O-])c1ccc(CNCC2CC=CCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-cyclohex-3-en-1-yl-N-[(2,4-dinitrophenyl)methyl]methanamine?
The InChIKey is ONVOSWGTJLAKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c18-16(19)13-7-6-12(14(8-13)17(20)21)10-15-9-11-4-2-1-3-5-11/h1-2,6-8,11,15H,3-5,9-10H2.
What are the key properties of 1-cyclohex-3-en-1-yl-N-[(2,4-dinitrophenyl)methyl]methanamine?
1-cyclohex-3-en-1-yl-N-[(2,4-dinitrophenyl)methyl]methanamine has a molecular weight of 291.31 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohex-3-en-1-yl-N-[(2,4-dinitrophenyl)methyl]methanamine is sourced from PubChem (CID 66221997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).