(1E,3Z)-1-(3-methylpiperidin-1-yl)buta-1,3-diene-1,4-diamine

C10H19N3 — CID 155737997

IUPAC(1E,3Z)-1-(3-methylpiperidin-1-yl)buta-1,3-diene-1,4-diamine
SMILESCC1CCCN(/C(N)=C/C=C\N)C1
InChIInChI=1S/C10H19N3/c1-9-4-3-7-13(8-9)10(12)5-2-6-11/h2,5-6,9H,3-4,7-8,11-12H2,1H3/b6-2-,10-5+
InChIKeyQSJOUZNJEVDADF-REELITMLSA-N
MW181.28 g/mol
LogP0.99
Rot. Bonds2

About (1E,3Z)-1-(3-methylpiperidin-1-yl)buta-1,3-diene-1,4-diamine

(1E,3Z)-1-(3-methylpiperidin-1-yl)buta-1,3-diene-1,4-diamine (PubChem CID 155737997) has the molecular formula C10H19N3 and a molecular weight of 181.28 g/mol. Its IUPAC name is (1E,3Z)-1-(3-methylpiperidin-1-yl)buta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1E,3Z)-1-(3-methylpiperidin-1-yl)buta-1,3-diene-1,4-diamine
PubChem CID155737997
Molecular FormulaC10H19N3
Molecular Weight181.28 g/mol
Exact Mass181.16
IUPAC Name(1E,3Z)-1-(3-methylpiperidin-1-yl)buta-1,3-diene-1,4-diamine
SMILESCC1CCCN(/C(N)=C/C=C\N)C1
InChIInChI=1S/C10H19N3/c1-9-4-3-7-13(8-9)10(12)5-2-6-11/h2,5-6,9H,3-4,7-8,11-12H2,1H3/b6-2-,10-5+
InChIKeyQSJOUZNJEVDADF-REELITMLSA-N
XLogP0.99
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Methylpiperidin-1-yl)ethenamine
CID 22943346
N-(piperidin-1-ylmethyl)prop-1-en-1-amine
CID 59040095
(E)-1-(4-methylpiperidin-1-yl)prop-1-en-1-amine
CID 67892212
1-(3,5-Dimethylpiperidin-1-yl)ethenamine
CID 89325074
(E)-3-iodo-N-[(4-methylpiperidin-1-yl)methyl]prop-1-en-1-amine
CID 131995232
(1E,3Z)-1-N'-ethyl-1-N'-(3-methylbutyl)buta-1,3-diene-1,1,4-triamine
CID 134406447
(Z)-N-ethenyl-N-[[(3S)-piperidin-3-yl]methyl]prop-1-en-1-amine
CID 142002191
2-(1-butylpiperidin-4-yl)-3-methyl-2,6-dihydro-1H-pyrimidine
CID 157853403
(1E,3Z,5Z)-1-(4-propan-2-ylpiperidin-1-yl)hepta-1,3,5-trien-1-amine
CID 167069355
(E)-1-(3,5-dimethylpiperidin-1-yl)-N-methylprop-1-en-1-amine
CID 169668302
[2-[(3R)-3-methylpiperidin-1-yl]-1,2-dihydropyridin-3-yl]methanamine
CID 86340909
[2-[(3S)-3-methylpiperidin-1-yl]-1,2-dihydropyridin-3-yl]methanamine
CID 86340910

Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-1-(3-methylpiperidin-1-yl)buta-1,3-diene-1,4-diamine?
The IUPAC name of (1E,3Z)-1-(3-methylpiperidin-1-yl)buta-1,3-diene-1,4-diamine (CID 155737997) is (1E,3Z)-1-(3-methylpiperidin-1-yl)buta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1E,3Z)-1-(3-methylpiperidin-1-yl)buta-1,3-diene-1,4-diamine?
The canonical SMILES for (1E,3Z)-1-(3-methylpiperidin-1-yl)buta-1,3-diene-1,4-diamine is CC1CCCN(/C(N)=C/C=C\N)C1.
What is the InChIKey of (1E,3Z)-1-(3-methylpiperidin-1-yl)buta-1,3-diene-1,4-diamine?
The InChIKey is QSJOUZNJEVDADF-REELITMLSA-N. The full InChI is InChI=1S/C10H19N3/c1-9-4-3-7-13(8-9)10(12)5-2-6-11/h2,5-6,9H,3-4,7-8,11-12H2,1H3/b6-2-,10-5+.
What are the key properties of (1E,3Z)-1-(3-methylpiperidin-1-yl)buta-1,3-diene-1,4-diamine?
(1E,3Z)-1-(3-methylpiperidin-1-yl)buta-1,3-diene-1,4-diamine has a molecular weight of 181.28 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-1-(3-methylpiperidin-1-yl)buta-1,3-diene-1,4-diamine is sourced from PubChem (CID 155737997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).