2-[3-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-2,3-dimethylpentan-2-yl]cyclohexa-1,3-dien-1-amine

C19H27N3 — CID 129292313

IUPAC2-[3-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-2,3-dimethylpentan-2-yl]cyclohexa-1,3-dien-1-amine
SMILES[H]/N=C1\C=CC=C\C1=N/C(C)(CC)C(C)(C)C1=C(N)CCC=C1
InChIInChI=1S/C19H27N3/c1-5-19(4,22-17-13-9-8-12-16(17)21)18(2,3)14-10-6-7-11-15(14)20/h6,8-10,12-13,21H,5,7,11,20H2,1-4H3/b21-16+,22-17+
InChIKeyRCOZAQPGTWSZLV-LPFJTETCSA-N
MW297.45 g/mol
LogP4.33
Rot. Bonds4

About 2-[3-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-2,3-dimethylpentan-2-yl]cyclohexa-1,3-dien-1-amine

2-[3-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-2,3-dimethylpentan-2-yl]cyclohexa-1,3-dien-1-amine (PubChem CID 129292313) has the molecular formula C19H27N3 and a molecular weight of 297.45 g/mol. Its IUPAC name is 2-[3-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-2,3-dimethylpentan-2-yl]cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name2-[3-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-2,3-dimethylpentan-2-yl]cyclohexa-1,3-dien-1-amine
PubChem CID129292313
Molecular FormulaC19H27N3
Molecular Weight297.45 g/mol
Exact Mass297.22
IUPAC Name2-[3-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-2,3-dimethylpentan-2-yl]cyclohexa-1,3-dien-1-amine
SMILES[H]/N=C1\C=CC=C\C1=N/C(C)(CC)C(C)(C)C1=C(N)CCC=C1
InChIInChI=1S/C19H27N3/c1-5-19(4,22-17-13-9-8-12-16(17)21)18(2,3)14-10-6-7-11-15(14)20/h6,8-10,12-13,21H,5,7,11,20H2,1-4H3/b21-16+,22-17+
InChIKeyRCOZAQPGTWSZLV-LPFJTETCSA-N
XLogP4.33
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-2,3-dimethylpentan-2-yl]cyclohexa-1,3-dien-1-amine?
The IUPAC name of 2-[3-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-2,3-dimethylpentan-2-yl]cyclohexa-1,3-dien-1-amine (CID 129292313) is 2-[3-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-2,3-dimethylpentan-2-yl]cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 2-[3-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-2,3-dimethylpentan-2-yl]cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 2-[3-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-2,3-dimethylpentan-2-yl]cyclohexa-1,3-dien-1-amine is [H]/N=C1\C=CC=C\C1=N/C(C)(CC)C(C)(C)C1=C(N)CCC=C1.
What is the InChIKey of 2-[3-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-2,3-dimethylpentan-2-yl]cyclohexa-1,3-dien-1-amine?
The InChIKey is RCOZAQPGTWSZLV-LPFJTETCSA-N. The full InChI is InChI=1S/C19H27N3/c1-5-19(4,22-17-13-9-8-12-16(17)21)18(2,3)14-10-6-7-11-15(14)20/h6,8-10,12-13,21H,5,7,11,20H2,1-4H3/b21-16+,22-17+.
What are the key properties of 2-[3-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-2,3-dimethylpentan-2-yl]cyclohexa-1,3-dien-1-amine?
2-[3-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-2,3-dimethylpentan-2-yl]cyclohexa-1,3-dien-1-amine has a molecular weight of 297.45 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-2,3-dimethylpentan-2-yl]cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 129292313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).