2-[(2E)-5-methylhexa-2,4-dien-3-yl]-1,3-dihydroinden-2-amine

C16H21N — CID 126656297

IUPAC2-[(2E)-5-methylhexa-2,4-dien-3-yl]-1,3-dihydroinden-2-amine
SMILESC/C=C(\C=C(C)C)C1(N)Cc2ccccc2C1
InChIInChI=1S/C16H21N/c1-4-15(9-12(2)3)16(17)10-13-7-5-6-8-14(13)11-16/h4-9H,10-11,17H2,1-3H3/b15-4+
InChIKeyMQEJMGBHJKWPEN-SYZQJQIISA-N
MW227.35 g/mol
LogP3.40
Rot. Bonds2

About 2-[(2E)-5-methylhexa-2,4-dien-3-yl]-1,3-dihydroinden-2-amine

2-[(2E)-5-methylhexa-2,4-dien-3-yl]-1,3-dihydroinden-2-amine (PubChem CID 126656297) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-[(2E)-5-methylhexa-2,4-dien-3-yl]-1,3-dihydroinden-2-amine.

Molecular Properties

Compound Name2-[(2E)-5-methylhexa-2,4-dien-3-yl]-1,3-dihydroinden-2-amine
PubChem CID126656297
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name2-[(2E)-5-methylhexa-2,4-dien-3-yl]-1,3-dihydroinden-2-amine
SMILESC/C=C(\C=C(C)C)C1(N)Cc2ccccc2C1
InChIInChI=1S/C16H21N/c1-4-15(9-12(2)3)16(17)10-13-7-5-6-8-14(13)11-16/h4-9H,10-11,17H2,1-3H3/b15-4+
InChIKeyMQEJMGBHJKWPEN-SYZQJQIISA-N
XLogP3.40
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-5-methylhexa-2,4-dien-3-yl]-1,3-dihydroinden-2-amine?
The IUPAC name of 2-[(2E)-5-methylhexa-2,4-dien-3-yl]-1,3-dihydroinden-2-amine (CID 126656297) is 2-[(2E)-5-methylhexa-2,4-dien-3-yl]-1,3-dihydroinden-2-amine.
What is the SMILES notation for 2-[(2E)-5-methylhexa-2,4-dien-3-yl]-1,3-dihydroinden-2-amine?
The canonical SMILES for 2-[(2E)-5-methylhexa-2,4-dien-3-yl]-1,3-dihydroinden-2-amine is C/C=C(\C=C(C)C)C1(N)Cc2ccccc2C1.
What is the InChIKey of 2-[(2E)-5-methylhexa-2,4-dien-3-yl]-1,3-dihydroinden-2-amine?
The InChIKey is MQEJMGBHJKWPEN-SYZQJQIISA-N. The full InChI is InChI=1S/C16H21N/c1-4-15(9-12(2)3)16(17)10-13-7-5-6-8-14(13)11-16/h4-9H,10-11,17H2,1-3H3/b15-4+.
What are the key properties of 2-[(2E)-5-methylhexa-2,4-dien-3-yl]-1,3-dihydroinden-2-amine?
2-[(2E)-5-methylhexa-2,4-dien-3-yl]-1,3-dihydroinden-2-amine has a molecular weight of 227.35 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-5-methylhexa-2,4-dien-3-yl]-1,3-dihydroinden-2-amine is sourced from PubChem (CID 126656297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).