3-N-[[ethyl(methyl)amino]methyl]-1-N,3-N-dimethyl-1-N-(5-methylhexa-2,4-dien-2-yl)butane-1,3-diamine

C17H35N3 — CID 123297227

IUPAC3-N-[[ethyl(methyl)amino]methyl]-1-N,3-N-dimethyl-1-N-(5-methylhexa-2,4-dien-2-yl)butane-1,3-diamine
SMILESCCN(C)CN(C)C(C)CCN(C)C(C)=CC=C(C)C
InChIInChI=1S/C17H35N3/c1-9-18(6)14-20(8)17(5)12-13-19(7)16(4)11-10-15(2)3/h10-11,17H,9,12-14H2,1-8H3
InChIKeyRTZUHNKRKRRDLM-UHFFFAOYSA-N
MW281.49 g/mol
LogP3.41
Rot. Bonds9

About 3-N-[[ethyl(methyl)amino]methyl]-1-N,3-N-dimethyl-1-N-(5-methylhexa-2,4-dien-2-yl)butane-1,3-diamine

3-N-[[ethyl(methyl)amino]methyl]-1-N,3-N-dimethyl-1-N-(5-methylhexa-2,4-dien-2-yl)butane-1,3-diamine (PubChem CID 123297227) has the molecular formula C17H35N3 and a molecular weight of 281.49 g/mol. Its IUPAC name is 3-N-[[ethyl(methyl)amino]methyl]-1-N,3-N-dimethyl-1-N-(5-methylhexa-2,4-dien-2-yl)butane-1,3-diamine.

Molecular Properties

Compound Name3-N-[[ethyl(methyl)amino]methyl]-1-N,3-N-dimethyl-1-N-(5-methylhexa-2,4-dien-2-yl)butane-1,3-diamine
PubChem CID123297227
Molecular FormulaC17H35N3
Molecular Weight281.49 g/mol
Exact Mass281.28
IUPAC Name3-N-[[ethyl(methyl)amino]methyl]-1-N,3-N-dimethyl-1-N-(5-methylhexa-2,4-dien-2-yl)butane-1,3-diamine
SMILESCCN(C)CN(C)C(C)CCN(C)C(C)=CC=C(C)C
InChIInChI=1S/C17H35N3/c1-9-18(6)14-20(8)17(5)12-13-19(7)16(4)11-10-15(2)3/h10-11,17H,9,12-14H2,1-8H3
InChIKeyRTZUHNKRKRRDLM-UHFFFAOYSA-N
XLogP3.41
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.49
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1Z)-4-methyl-1-N',1-N'-bis(prop-2-enyl)-1-N,1-N-dipropylpenta-1,3-diene-1,1-diamine
CID 134923712

Frequently Asked Questions

What is the IUPAC name of 3-N-[[ethyl(methyl)amino]methyl]-1-N,3-N-dimethyl-1-N-(5-methylhexa-2,4-dien-2-yl)butane-1,3-diamine?
The IUPAC name of 3-N-[[ethyl(methyl)amino]methyl]-1-N,3-N-dimethyl-1-N-(5-methylhexa-2,4-dien-2-yl)butane-1,3-diamine (CID 123297227) is 3-N-[[ethyl(methyl)amino]methyl]-1-N,3-N-dimethyl-1-N-(5-methylhexa-2,4-dien-2-yl)butane-1,3-diamine.
What is the SMILES notation for 3-N-[[ethyl(methyl)amino]methyl]-1-N,3-N-dimethyl-1-N-(5-methylhexa-2,4-dien-2-yl)butane-1,3-diamine?
The canonical SMILES for 3-N-[[ethyl(methyl)amino]methyl]-1-N,3-N-dimethyl-1-N-(5-methylhexa-2,4-dien-2-yl)butane-1,3-diamine is CCN(C)CN(C)C(C)CCN(C)C(C)=CC=C(C)C.
What is the InChIKey of 3-N-[[ethyl(methyl)amino]methyl]-1-N,3-N-dimethyl-1-N-(5-methylhexa-2,4-dien-2-yl)butane-1,3-diamine?
The InChIKey is RTZUHNKRKRRDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3/c1-9-18(6)14-20(8)17(5)12-13-19(7)16(4)11-10-15(2)3/h10-11,17H,9,12-14H2,1-8H3.
What are the key properties of 3-N-[[ethyl(methyl)amino]methyl]-1-N,3-N-dimethyl-1-N-(5-methylhexa-2,4-dien-2-yl)butane-1,3-diamine?
3-N-[[ethyl(methyl)amino]methyl]-1-N,3-N-dimethyl-1-N-(5-methylhexa-2,4-dien-2-yl)butane-1,3-diamine has a molecular weight of 281.49 g/mol, XLogP of 3.41, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[[ethyl(methyl)amino]methyl]-1-N,3-N-dimethyl-1-N-(5-methylhexa-2,4-dien-2-yl)butane-1,3-diamine is sourced from PubChem (CID 123297227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).