(1E,3E)-N,3-dimethyl-N-(3-morpholin-4-ylpropyl)-2-nitrohexa-1,3-dien-1-amine

C15H27N3O3 — CID 155722313

IUPAC(1E,3E)-N,3-dimethyl-N-(3-morpholin-4-ylpropyl)-2-nitrohexa-1,3-dien-1-amine
SMILESCC/C=C(C)/C(=C\N(C)CCCN1CCOCC1)[N+](=O)[O-]
InChIInChI=1S/C15H27N3O3/c1-4-6-14(2)15(18(19)20)13-16(3)7-5-8-17-9-11-21-12-10-17/h6,13H,4-5,7-12H2,1-3H3/b14-6+,15-13+
InChIKeyCIZPSXKFUHQYKY-WKRSNNMOSA-N
MW297.40 g/mol
LogP2.11
Rot. Bonds8

About (1E,3E)-N,3-dimethyl-N-(3-morpholin-4-ylpropyl)-2-nitrohexa-1,3-dien-1-amine

(1E,3E)-N,3-dimethyl-N-(3-morpholin-4-ylpropyl)-2-nitrohexa-1,3-dien-1-amine (PubChem CID 155722313) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is (1E,3E)-N,3-dimethyl-N-(3-morpholin-4-ylpropyl)-2-nitrohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E,3E)-N,3-dimethyl-N-(3-morpholin-4-ylpropyl)-2-nitrohexa-1,3-dien-1-amine
PubChem CID155722313
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name(1E,3E)-N,3-dimethyl-N-(3-morpholin-4-ylpropyl)-2-nitrohexa-1,3-dien-1-amine
SMILESCC/C=C(C)/C(=C\N(C)CCCN1CCOCC1)[N+](=O)[O-]
InChIInChI=1S/C15H27N3O3/c1-4-6-14(2)15(18(19)20)13-16(3)7-5-8-17-9-11-21-12-10-17/h6,13H,4-5,7-12H2,1-3H3/b14-6+,15-13+
InChIKeyCIZPSXKFUHQYKY-WKRSNNMOSA-N
XLogP2.11
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.11
H-Bond Donors ≤ 50
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-N,3-dimethyl-N-(3-morpholin-4-ylpropyl)-2-nitrohexa-1,3-dien-1-amine?
The IUPAC name of (1E,3E)-N,3-dimethyl-N-(3-morpholin-4-ylpropyl)-2-nitrohexa-1,3-dien-1-amine (CID 155722313) is (1E,3E)-N,3-dimethyl-N-(3-morpholin-4-ylpropyl)-2-nitrohexa-1,3-dien-1-amine.
What is the SMILES notation for (1E,3E)-N,3-dimethyl-N-(3-morpholin-4-ylpropyl)-2-nitrohexa-1,3-dien-1-amine?
The canonical SMILES for (1E,3E)-N,3-dimethyl-N-(3-morpholin-4-ylpropyl)-2-nitrohexa-1,3-dien-1-amine is CC/C=C(C)/C(=C\N(C)CCCN1CCOCC1)[N+](=O)[O-].
What is the InChIKey of (1E,3E)-N,3-dimethyl-N-(3-morpholin-4-ylpropyl)-2-nitrohexa-1,3-dien-1-amine?
The InChIKey is CIZPSXKFUHQYKY-WKRSNNMOSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-4-6-14(2)15(18(19)20)13-16(3)7-5-8-17-9-11-21-12-10-17/h6,13H,4-5,7-12H2,1-3H3/b14-6+,15-13+.
What are the key properties of (1E,3E)-N,3-dimethyl-N-(3-morpholin-4-ylpropyl)-2-nitrohexa-1,3-dien-1-amine?
(1E,3E)-N,3-dimethyl-N-(3-morpholin-4-ylpropyl)-2-nitrohexa-1,3-dien-1-amine has a molecular weight of 297.40 g/mol, XLogP of 2.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-N,3-dimethyl-N-(3-morpholin-4-ylpropyl)-2-nitrohexa-1,3-dien-1-amine is sourced from PubChem (CID 155722313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).