(1E,3E)-4-chloro-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]buta-1,3-diene-1,1,4-triamine

C18H33ClN4 — CID 174351795

IUPAC(1E,3E)-4-chloro-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]buta-1,3-diene-1,1,4-triamine
SMILESCC(C)(C)CCN1CCC2(CC1)CC2CN/C(N)=C/C=C(\N)Cl
InChIInChI=1S/C18H33ClN4/c1-17(2,3)6-9-23-10-7-18(8-11-23)12-14(18)13-22-16(21)5-4-15(19)20/h4-5,14,22H,6-13,20-21H2,1-3H3/b15-4-,16-5+
InChIKeyTVYVQDXKTFJZHL-PEKKIUAKSA-N
MW340.94 g/mol
LogP2.95
Rot. Bonds6

About (1E,3E)-4-chloro-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]buta-1,3-diene-1,1,4-triamine

(1E,3E)-4-chloro-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]buta-1,3-diene-1,1,4-triamine (PubChem CID 174351795) has the molecular formula C18H33ClN4 and a molecular weight of 340.94 g/mol. Its IUPAC name is (1E,3E)-4-chloro-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]buta-1,3-diene-1,1,4-triamine.

Molecular Properties

Compound Name(1E,3E)-4-chloro-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]buta-1,3-diene-1,1,4-triamine
PubChem CID174351795
Molecular FormulaC18H33ClN4
Molecular Weight340.94 g/mol
Exact Mass340.24
IUPAC Name(1E,3E)-4-chloro-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]buta-1,3-diene-1,1,4-triamine
SMILESCC(C)(C)CCN1CCC2(CC1)CC2CN/C(N)=C/C=C(\N)Cl
InChIInChI=1S/C18H33ClN4/c1-17(2,3)6-9-23-10-7-18(8-11-23)12-14(18)13-22-16(21)5-4-15(19)20/h4-5,14,22H,6-13,20-21H2,1-3H3/b15-4-,16-5+
InChIKeyTVYVQDXKTFJZHL-PEKKIUAKSA-N
XLogP2.95
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.94
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1E,3E)-4-chloro-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]buta-1,3-diene-1,1,4-triamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-4-chloro-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]buta-1,3-diene-1,1,4-triamine?
The IUPAC name of (1E,3E)-4-chloro-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]buta-1,3-diene-1,1,4-triamine (CID 174351795) is (1E,3E)-4-chloro-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]buta-1,3-diene-1,1,4-triamine.
What is the SMILES notation for (1E,3E)-4-chloro-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]buta-1,3-diene-1,1,4-triamine?
The canonical SMILES for (1E,3E)-4-chloro-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]buta-1,3-diene-1,1,4-triamine is CC(C)(C)CCN1CCC2(CC1)CC2CN/C(N)=C/C=C(\N)Cl.
What is the InChIKey of (1E,3E)-4-chloro-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]buta-1,3-diene-1,1,4-triamine?
The InChIKey is TVYVQDXKTFJZHL-PEKKIUAKSA-N. The full InChI is InChI=1S/C18H33ClN4/c1-17(2,3)6-9-23-10-7-18(8-11-23)12-14(18)13-22-16(21)5-4-15(19)20/h4-5,14,22H,6-13,20-21H2,1-3H3/b15-4-,16-5+.
What are the key properties of (1E,3E)-4-chloro-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]buta-1,3-diene-1,1,4-triamine?
(1E,3E)-4-chloro-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]buta-1,3-diene-1,1,4-triamine has a molecular weight of 340.94 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-4-chloro-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]buta-1,3-diene-1,1,4-triamine is sourced from PubChem (CID 174351795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).