(1E)-3-methyl-1-N-(1-propylpiperidin-4-yl)buta-1,3-diene-1,2-diamine

C13H25N3 — CID 155722355

IUPAC(1E)-3-methyl-1-N-(1-propylpiperidin-4-yl)buta-1,3-diene-1,2-diamine
SMILESC=C(C)/C(N)=C\NC1CCN(CCC)CC1
InChIInChI=1S/C13H25N3/c1-4-7-16-8-5-12(6-9-16)15-10-13(14)11(2)3/h10,12,15H,2,4-9,14H2,1,3H3/b13-10+
InChIKeyHAPRJTVTUSHISY-JLHYYAGUSA-N
MW223.36 g/mol
LogP1.83
Rot. Bonds5

About (1E)-3-methyl-1-N-(1-propylpiperidin-4-yl)buta-1,3-diene-1,2-diamine

(1E)-3-methyl-1-N-(1-propylpiperidin-4-yl)buta-1,3-diene-1,2-diamine (PubChem CID 155722355) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is (1E)-3-methyl-1-N-(1-propylpiperidin-4-yl)buta-1,3-diene-1,2-diamine.

Molecular Properties

Compound Name(1E)-3-methyl-1-N-(1-propylpiperidin-4-yl)buta-1,3-diene-1,2-diamine
PubChem CID155722355
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Name(1E)-3-methyl-1-N-(1-propylpiperidin-4-yl)buta-1,3-diene-1,2-diamine
SMILESC=C(C)/C(N)=C\NC1CCN(CCC)CC1
InChIInChI=1S/C13H25N3/c1-4-7-16-8-5-12(6-9-16)15-10-13(14)11(2)3/h10,12,15H,2,4-9,14H2,1,3H3/b13-10+
InChIKeyHAPRJTVTUSHISY-JLHYYAGUSA-N
XLogP1.83
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 51.83
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

(E)-4,4,4-trifluoro-3-methyl-2-(1-piperidin-1-ylethenyl)-N-propan-2-ylbut-2-en-1-amine
CID 144862403
(Z)-1-N-[1-(2,2-difluoroethyl)piperidin-4-yl]but-1-ene-1,2-diamine
CID 145230071
4-Methylidene-1-piperidin-4-ylpyridine
CID 23534353
N-methyl-N-(3-methylbut-1-en-2-yl)piperidin-4-amine
CID 57797989
N-methyl-1-(3-methylbut-1-en-2-yl)piperidin-4-amine
CID 57798005
1-(3-Methylbut-1-en-2-yl)piperidin-4-amine
CID 57798139
N-(3-methylbut-1-en-2-yl)piperidin-4-amine
CID 57798147
1-ethyl-N-(3-methylbut-1-en-2-yl)piperidin-4-amine
CID 58201019
N-(3-methylbut-1-en-2-yl)-1-propan-2-ylpiperidin-4-amine
CID 58201077
1-methyl-N-(2-methylprop-2-en-1-yl)piperidin-4-amine
CID 60694042
1-methyl-N-(3-methylbut-1-en-2-yl)piperidin-4-amine
CID 68267233
1-methyl-N-[(4Z)-6-methyl-3-methylidenehepta-1,4,6-trien-2-yl]piperidin-4-amine
CID 87152342

Frequently Asked Questions

What is the IUPAC name of (1E)-3-methyl-1-N-(1-propylpiperidin-4-yl)buta-1,3-diene-1,2-diamine?
The IUPAC name of (1E)-3-methyl-1-N-(1-propylpiperidin-4-yl)buta-1,3-diene-1,2-diamine (CID 155722355) is (1E)-3-methyl-1-N-(1-propylpiperidin-4-yl)buta-1,3-diene-1,2-diamine.
What is the SMILES notation for (1E)-3-methyl-1-N-(1-propylpiperidin-4-yl)buta-1,3-diene-1,2-diamine?
The canonical SMILES for (1E)-3-methyl-1-N-(1-propylpiperidin-4-yl)buta-1,3-diene-1,2-diamine is C=C(C)/C(N)=C\NC1CCN(CCC)CC1.
What is the InChIKey of (1E)-3-methyl-1-N-(1-propylpiperidin-4-yl)buta-1,3-diene-1,2-diamine?
The InChIKey is HAPRJTVTUSHISY-JLHYYAGUSA-N. The full InChI is InChI=1S/C13H25N3/c1-4-7-16-8-5-12(6-9-16)15-10-13(14)11(2)3/h10,12,15H,2,4-9,14H2,1,3H3/b13-10+.
What are the key properties of (1E)-3-methyl-1-N-(1-propylpiperidin-4-yl)buta-1,3-diene-1,2-diamine?
(1E)-3-methyl-1-N-(1-propylpiperidin-4-yl)buta-1,3-diene-1,2-diamine has a molecular weight of 223.36 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-3-methyl-1-N-(1-propylpiperidin-4-yl)buta-1,3-diene-1,2-diamine is sourced from PubChem (CID 155722355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).