(1E)-2,3-dimethyl-1-(4-methyl-3-pentyl-3H-pyrrol-5-yl)buta-1,3-dien-1-amine

C16H26N2 — CID 170199376

IUPAC(1E)-2,3-dimethyl-1-(4-methyl-3-pentyl-3H-pyrrol-5-yl)buta-1,3-dien-1-amine
SMILESC=C(C)/C(C)=C(/N)C1=C(C)C(CCCCC)C=N1
InChIInChI=1S/C16H26N2/c1-6-7-8-9-14-10-18-16(13(14)5)15(17)12(4)11(2)3/h10,14H,2,6-9,17H2,1,3-5H3/b15-12+
InChIKeyQDFPCUACYLXHTQ-NTCAYCPXSA-N
MW246.40 g/mol
LogP4.35
Rot. Bonds6

About (1E)-2,3-dimethyl-1-(4-methyl-3-pentyl-3H-pyrrol-5-yl)buta-1,3-dien-1-amine

(1E)-2,3-dimethyl-1-(4-methyl-3-pentyl-3H-pyrrol-5-yl)buta-1,3-dien-1-amine (PubChem CID 170199376) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is (1E)-2,3-dimethyl-1-(4-methyl-3-pentyl-3H-pyrrol-5-yl)buta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E)-2,3-dimethyl-1-(4-methyl-3-pentyl-3H-pyrrol-5-yl)buta-1,3-dien-1-amine
PubChem CID170199376
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name(1E)-2,3-dimethyl-1-(4-methyl-3-pentyl-3H-pyrrol-5-yl)buta-1,3-dien-1-amine
SMILESC=C(C)/C(C)=C(/N)C1=C(C)C(CCCCC)C=N1
InChIInChI=1S/C16H26N2/c1-6-7-8-9-14-10-18-16(13(14)5)15(17)12(4)11(2)3/h10,14H,2,6-9,17H2,1,3-5H3/b15-12+
InChIKeyQDFPCUACYLXHTQ-NTCAYCPXSA-N
XLogP4.35
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-2,3-dimethyl-1-(4-methyl-3-pentyl-3H-pyrrol-5-yl)buta-1,3-dien-1-amine?
The IUPAC name of (1E)-2,3-dimethyl-1-(4-methyl-3-pentyl-3H-pyrrol-5-yl)buta-1,3-dien-1-amine (CID 170199376) is (1E)-2,3-dimethyl-1-(4-methyl-3-pentyl-3H-pyrrol-5-yl)buta-1,3-dien-1-amine.
What is the SMILES notation for (1E)-2,3-dimethyl-1-(4-methyl-3-pentyl-3H-pyrrol-5-yl)buta-1,3-dien-1-amine?
The canonical SMILES for (1E)-2,3-dimethyl-1-(4-methyl-3-pentyl-3H-pyrrol-5-yl)buta-1,3-dien-1-amine is C=C(C)/C(C)=C(/N)C1=C(C)C(CCCCC)C=N1.
What is the InChIKey of (1E)-2,3-dimethyl-1-(4-methyl-3-pentyl-3H-pyrrol-5-yl)buta-1,3-dien-1-amine?
The InChIKey is QDFPCUACYLXHTQ-NTCAYCPXSA-N. The full InChI is InChI=1S/C16H26N2/c1-6-7-8-9-14-10-18-16(13(14)5)15(17)12(4)11(2)3/h10,14H,2,6-9,17H2,1,3-5H3/b15-12+.
What are the key properties of (1E)-2,3-dimethyl-1-(4-methyl-3-pentyl-3H-pyrrol-5-yl)buta-1,3-dien-1-amine?
(1E)-2,3-dimethyl-1-(4-methyl-3-pentyl-3H-pyrrol-5-yl)buta-1,3-dien-1-amine has a molecular weight of 246.40 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2,3-dimethyl-1-(4-methyl-3-pentyl-3H-pyrrol-5-yl)buta-1,3-dien-1-amine is sourced from PubChem (CID 170199376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).