1-benzyl-N-[(Z)-2-nitroethenyl]azocan-5-amine

C16H23N3O2 — CID 59983171

IUPAC1-benzyl-N-[(Z)-2-nitroethenyl]azocan-5-amine
SMILESO=[N+]([O-])/C=C\NC1CCCN(Cc2ccccc2)CCC1
InChIInChI=1S/C16H23N3O2/c20-19(21)13-10-17-16-8-4-11-18(12-5-9-16)14-15-6-2-1-3-7-15/h1-3,6-7,10,13,16-17H,4-5,8-9,11-12,14H2/b13-10-
InChIKeyZCPJTRMWPNIRPY-RAXLEYEMSA-N
MW289.38 g/mol
LogP2.77
Rot. Bonds5

About 1-benzyl-N-[(Z)-2-nitroethenyl]azocan-5-amine

1-benzyl-N-[(Z)-2-nitroethenyl]azocan-5-amine (PubChem CID 59983171) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-benzyl-N-[(Z)-2-nitroethenyl]azocan-5-amine.

Molecular Properties

Compound Name1-benzyl-N-[(Z)-2-nitroethenyl]azocan-5-amine
PubChem CID59983171
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name1-benzyl-N-[(Z)-2-nitroethenyl]azocan-5-amine
SMILESO=[N+]([O-])/C=C\NC1CCCN(Cc2ccccc2)CCC1
InChIInChI=1S/C16H23N3O2/c20-19(21)13-10-17-16-8-4-11-18(12-5-9-16)14-15-6-2-1-3-7-15/h1-3,6-7,10,13,16-17H,4-5,8-9,11-12,14H2/b13-10-
InChIKeyZCPJTRMWPNIRPY-RAXLEYEMSA-N
XLogP2.77
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.77
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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(Z)-2-nitroethenyl]azocan-5-amine?
The IUPAC name of 1-benzyl-N-[(Z)-2-nitroethenyl]azocan-5-amine (CID 59983171) is 1-benzyl-N-[(Z)-2-nitroethenyl]azocan-5-amine.
What is the SMILES notation for 1-benzyl-N-[(Z)-2-nitroethenyl]azocan-5-amine?
The canonical SMILES for 1-benzyl-N-[(Z)-2-nitroethenyl]azocan-5-amine is O=[N+]([O-])/C=C\NC1CCCN(Cc2ccccc2)CCC1.
What is the InChIKey of 1-benzyl-N-[(Z)-2-nitroethenyl]azocan-5-amine?
The InChIKey is ZCPJTRMWPNIRPY-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H23N3O2/c20-19(21)13-10-17-16-8-4-11-18(12-5-9-16)14-15-6-2-1-3-7-15/h1-3,6-7,10,13,16-17H,4-5,8-9,11-12,14H2/b13-10-.
What are the key properties of 1-benzyl-N-[(Z)-2-nitroethenyl]azocan-5-amine?
1-benzyl-N-[(Z)-2-nitroethenyl]azocan-5-amine has a molecular weight of 289.38 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(Z)-2-nitroethenyl]azocan-5-amine is sourced from PubChem (CID 59983171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).