(1Z,3E,7R)-3-butan-2-yl-5-ethyl-2-(ethyliminomethyl)nona-1,3,8-triene-1,7-diamine

C18H33N3 — CID 166992131

IUPAC(1Z,3E,7R)-3-butan-2-yl-5-ethyl-2-(ethyliminomethyl)nona-1,3,8-triene-1,7-diamine
SMILESCCC(C)/C(=C\C(CC)C[C@H](C=C)N)/C(=C/N)/C=NCC
InChIInChI=1S/C18H33N3/c1-6-14(5)18(16(12-19)13-21-9-4)11-15(7-2)10-17(20)8-3/h8,11-15,17H,3,6-7,9-10,19-20H2,1-2,4-5H3/b16-12+,18-11+,21-13?/t14?,15?,17-/m0/s1
InChIKeyNDMDCJLGKSJFJO-KVOYUZQLSA-N
MW291.50 g/mol
LogP3.60
Rot. Bonds10

About (1Z,3E,7R)-3-butan-2-yl-5-ethyl-2-(ethyliminomethyl)nona-1,3,8-triene-1,7-diamine

(1Z,3E,7R)-3-butan-2-yl-5-ethyl-2-(ethyliminomethyl)nona-1,3,8-triene-1,7-diamine (PubChem CID 166992131) has the molecular formula C18H33N3 and a molecular weight of 291.50 g/mol. Its IUPAC name is (1Z,3E,7R)-3-butan-2-yl-5-ethyl-2-(ethyliminomethyl)nona-1,3,8-triene-1,7-diamine.

Molecular Properties

Compound Name(1Z,3E,7R)-3-butan-2-yl-5-ethyl-2-(ethyliminomethyl)nona-1,3,8-triene-1,7-diamine
PubChem CID166992131
Molecular FormulaC18H33N3
Molecular Weight291.50 g/mol
Exact Mass291.27
IUPAC Name(1Z,3E,7R)-3-butan-2-yl-5-ethyl-2-(ethyliminomethyl)nona-1,3,8-triene-1,7-diamine
SMILESCCC(C)/C(=C\C(CC)C[C@H](C=C)N)/C(=C/N)/C=NCC
InChIInChI=1S/C18H33N3/c1-6-14(5)18(16(12-19)13-21-9-4)11-15(7-2)10-17(20)8-3/h8,11-15,17H,3,6-7,9-10,19-20H2,1-2,4-5H3/b16-12+,18-11+,21-13?/t14?,15?,17-/m0/s1
InChIKeyNDMDCJLGKSJFJO-KVOYUZQLSA-N
XLogP3.60
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity380

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.50
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E,7R)-3-butan-2-yl-5-ethyl-2-(ethyliminomethyl)nona-1,3,8-triene-1,7-diamine?
The IUPAC name of (1Z,3E,7R)-3-butan-2-yl-5-ethyl-2-(ethyliminomethyl)nona-1,3,8-triene-1,7-diamine (CID 166992131) is (1Z,3E,7R)-3-butan-2-yl-5-ethyl-2-(ethyliminomethyl)nona-1,3,8-triene-1,7-diamine.
What is the SMILES notation for (1Z,3E,7R)-3-butan-2-yl-5-ethyl-2-(ethyliminomethyl)nona-1,3,8-triene-1,7-diamine?
The canonical SMILES for (1Z,3E,7R)-3-butan-2-yl-5-ethyl-2-(ethyliminomethyl)nona-1,3,8-triene-1,7-diamine is CCC(C)/C(=C\C(CC)C[C@H](C=C)N)/C(=C/N)/C=NCC.
What is the InChIKey of (1Z,3E,7R)-3-butan-2-yl-5-ethyl-2-(ethyliminomethyl)nona-1,3,8-triene-1,7-diamine?
The InChIKey is NDMDCJLGKSJFJO-KVOYUZQLSA-N. The full InChI is InChI=1S/C18H33N3/c1-6-14(5)18(16(12-19)13-21-9-4)11-15(7-2)10-17(20)8-3/h8,11-15,17H,3,6-7,9-10,19-20H2,1-2,4-5H3/b16-12+,18-11+,21-13?/t14?,15?,17-/m0/s1.
What are the key properties of (1Z,3E,7R)-3-butan-2-yl-5-ethyl-2-(ethyliminomethyl)nona-1,3,8-triene-1,7-diamine?
(1Z,3E,7R)-3-butan-2-yl-5-ethyl-2-(ethyliminomethyl)nona-1,3,8-triene-1,7-diamine has a molecular weight of 291.50 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E,7R)-3-butan-2-yl-5-ethyl-2-(ethyliminomethyl)nona-1,3,8-triene-1,7-diamine is sourced from PubChem (CID 166992131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).