(3E)-3-(3-methyl-1,2,3a,7a-tetrahydrobenzimidazol-2-yl)hexa-3,5-dien-1-amine

C14H21N3 — CID 89037609

IUPAC(3E)-3-(3-methyl-1,2,3a,7a-tetrahydrobenzimidazol-2-yl)hexa-3,5-dien-1-amine
SMILESC=C/C=C(\CCN)C1NC2C=CC=CC2N1C
InChIInChI=1S/C14H21N3/c1-3-6-11(9-10-15)14-16-12-7-4-5-8-13(12)17(14)2/h3-8,12-14,16H,1,9-10,15H2,2H3/b11-6+
InChIKeyNBBPZUSKQAYBCW-IZZDOVSWSA-N
MW231.34 g/mol
LogP1.17
Rot. Bonds4

About (3E)-3-(3-methyl-1,2,3a,7a-tetrahydrobenzimidazol-2-yl)hexa-3,5-dien-1-amine

(3E)-3-(3-methyl-1,2,3a,7a-tetrahydrobenzimidazol-2-yl)hexa-3,5-dien-1-amine (PubChem CID 89037609) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is (3E)-3-(3-methyl-1,2,3a,7a-tetrahydrobenzimidazol-2-yl)hexa-3,5-dien-1-amine.

Molecular Properties

Compound Name(3E)-3-(3-methyl-1,2,3a,7a-tetrahydrobenzimidazol-2-yl)hexa-3,5-dien-1-amine
PubChem CID89037609
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name(3E)-3-(3-methyl-1,2,3a,7a-tetrahydrobenzimidazol-2-yl)hexa-3,5-dien-1-amine
SMILESC=C/C=C(\CCN)C1NC2C=CC=CC2N1C
InChIInChI=1S/C14H21N3/c1-3-6-11(9-10-15)14-16-12-7-4-5-8-13(12)17(14)2/h3-8,12-14,16H,1,9-10,15H2,2H3/b11-6+
InChIKeyNBBPZUSKQAYBCW-IZZDOVSWSA-N
XLogP1.17
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(3-methyl-1,2,3a,7a-tetrahydrobenzimidazol-2-yl)hexa-3,5-dien-1-amine?
The IUPAC name of (3E)-3-(3-methyl-1,2,3a,7a-tetrahydrobenzimidazol-2-yl)hexa-3,5-dien-1-amine (CID 89037609) is (3E)-3-(3-methyl-1,2,3a,7a-tetrahydrobenzimidazol-2-yl)hexa-3,5-dien-1-amine.
What is the SMILES notation for (3E)-3-(3-methyl-1,2,3a,7a-tetrahydrobenzimidazol-2-yl)hexa-3,5-dien-1-amine?
The canonical SMILES for (3E)-3-(3-methyl-1,2,3a,7a-tetrahydrobenzimidazol-2-yl)hexa-3,5-dien-1-amine is C=C/C=C(\CCN)C1NC2C=CC=CC2N1C.
What is the InChIKey of (3E)-3-(3-methyl-1,2,3a,7a-tetrahydrobenzimidazol-2-yl)hexa-3,5-dien-1-amine?
The InChIKey is NBBPZUSKQAYBCW-IZZDOVSWSA-N. The full InChI is InChI=1S/C14H21N3/c1-3-6-11(9-10-15)14-16-12-7-4-5-8-13(12)17(14)2/h3-8,12-14,16H,1,9-10,15H2,2H3/b11-6+.
What are the key properties of (3E)-3-(3-methyl-1,2,3a,7a-tetrahydrobenzimidazol-2-yl)hexa-3,5-dien-1-amine?
(3E)-3-(3-methyl-1,2,3a,7a-tetrahydrobenzimidazol-2-yl)hexa-3,5-dien-1-amine has a molecular weight of 231.34 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(3-methyl-1,2,3a,7a-tetrahydrobenzimidazol-2-yl)hexa-3,5-dien-1-amine is sourced from PubChem (CID 89037609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).