(3Z)-N-butyl-6-[2-(ethylamino)ethoxy]-3-methyl-5-methylidenehepta-1,3,6-trien-2-amine

C17H30N2O — CID 144858385

IUPAC(3Z)-N-butyl-6-[2-(ethylamino)ethoxy]-3-methyl-5-methylidenehepta-1,3,6-trien-2-amine
SMILESC=C(/C=C(/C)C(=C)NCCCC)C(=C)OCCNCC
InChIInChI=1S/C17H30N2O/c1-7-9-10-19-16(5)14(3)13-15(4)17(6)20-12-11-18-8-2/h13,18-19H,4-12H2,1-3H3/b14-13-
InChIKeyWZLBMZZGHHIMMY-YPKPFQOOSA-N
MW278.44 g/mol
LogP3.53
Rot. Bonds12

About (3Z)-N-butyl-6-[2-(ethylamino)ethoxy]-3-methyl-5-methylidenehepta-1,3,6-trien-2-amine

(3Z)-N-butyl-6-[2-(ethylamino)ethoxy]-3-methyl-5-methylidenehepta-1,3,6-trien-2-amine (PubChem CID 144858385) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is (3Z)-N-butyl-6-[2-(ethylamino)ethoxy]-3-methyl-5-methylidenehepta-1,3,6-trien-2-amine.

Molecular Properties

Compound Name(3Z)-N-butyl-6-[2-(ethylamino)ethoxy]-3-methyl-5-methylidenehepta-1,3,6-trien-2-amine
PubChem CID144858385
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name(3Z)-N-butyl-6-[2-(ethylamino)ethoxy]-3-methyl-5-methylidenehepta-1,3,6-trien-2-amine
SMILESC=C(/C=C(/C)C(=C)NCCCC)C(=C)OCCNCC
InChIInChI=1S/C17H30N2O/c1-7-9-10-19-16(5)14(3)13-15(4)17(6)20-12-11-18-8-2/h13,18-19H,4-12H2,1-3H3/b14-13-
InChIKeyWZLBMZZGHHIMMY-YPKPFQOOSA-N
XLogP3.53
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-N-butyl-6-[2-(ethylamino)ethoxy]-3-methyl-5-methylidenehepta-1,3,6-trien-2-amine?
The IUPAC name of (3Z)-N-butyl-6-[2-(ethylamino)ethoxy]-3-methyl-5-methylidenehepta-1,3,6-trien-2-amine (CID 144858385) is (3Z)-N-butyl-6-[2-(ethylamino)ethoxy]-3-methyl-5-methylidenehepta-1,3,6-trien-2-amine.
What is the SMILES notation for (3Z)-N-butyl-6-[2-(ethylamino)ethoxy]-3-methyl-5-methylidenehepta-1,3,6-trien-2-amine?
The canonical SMILES for (3Z)-N-butyl-6-[2-(ethylamino)ethoxy]-3-methyl-5-methylidenehepta-1,3,6-trien-2-amine is C=C(/C=C(/C)C(=C)NCCCC)C(=C)OCCNCC.
What is the InChIKey of (3Z)-N-butyl-6-[2-(ethylamino)ethoxy]-3-methyl-5-methylidenehepta-1,3,6-trien-2-amine?
The InChIKey is WZLBMZZGHHIMMY-YPKPFQOOSA-N. The full InChI is InChI=1S/C17H30N2O/c1-7-9-10-19-16(5)14(3)13-15(4)17(6)20-12-11-18-8-2/h13,18-19H,4-12H2,1-3H3/b14-13-.
What are the key properties of (3Z)-N-butyl-6-[2-(ethylamino)ethoxy]-3-methyl-5-methylidenehepta-1,3,6-trien-2-amine?
(3Z)-N-butyl-6-[2-(ethylamino)ethoxy]-3-methyl-5-methylidenehepta-1,3,6-trien-2-amine has a molecular weight of 278.44 g/mol, XLogP of 3.53, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-butyl-6-[2-(ethylamino)ethoxy]-3-methyl-5-methylidenehepta-1,3,6-trien-2-amine is sourced from PubChem (CID 144858385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).