CID 123355696

C15H24BN — CID 123355696

IUPAC—
SMILES[B]/C(CCC)=N\C(\C=C/C=CC)=C(\C)C(C)C
InChIInChI=1S/C15H24BN/c1-6-8-9-11-14(13(5)12(3)4)17-15(16)10-7-2/h6,8-9,11-12H,7,10H2,1-5H3/b8-6?,11-9-,14-13-,17-15-
InChIKeyXPDNBRDWPAYSOV-MTHUOUTDSA-N
MW229.18 g/mol
LogP4.42
Rot. Bonds6

About CID 123355696

CID 123355696 (PubChem CID 123355696) has the molecular formula C15H24BN and a molecular weight of 229.18 g/mol.

Molecular Properties

Compound NameCID 123355696
PubChem CID123355696
Molecular FormulaC15H24BN
Molecular Weight229.18 g/mol
Exact Mass229.20
IUPAC Name—
SMILES[B]/C(CCC)=N\C(\C=C/C=CC)=C(\C)C(C)C
InChIInChI=1S/C15H24BN/c1-6-8-9-11-14(13(5)12(3)4)17-15(16)10-7-2/h6,8-9,11-12H,7,10H2,1-5H3/b8-6?,11-9-,14-13-,17-15-
InChIKeyXPDNBRDWPAYSOV-MTHUOUTDSA-N
XLogP4.42
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.18
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(2E,4Z)-1-fluoro-3-methylhepta-2,4,6-trien-2-yl]-3-methylbutan-2-imine
CID 170144865
N-[(4Z)-2,6-dimethylhepta-2,4,6-trien-3-yl]propan-2-imine
CID 88529325
N-(2,6-dimethylhepta-2,4,6-trien-3-yl)-2-methylpropan-1-imine
CID 123334804
3-methyl-N-[(3E)-3-methylhepta-1,3,5-trien-2-yl]butan-2-imine
CID 123335850
CID 123356473
CID 123356473
N-(4,5-dimethylhexa-1,3-dien-3-yl)hexan-2-imine
CID 123385474
3-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]butan-2-imine
CID 126661702
3-methyl-N-[(2Z)-4-methylpenta-2,4-dien-2-yl]butan-2-imine
CID 126709243
N-[(3Z)-2,5-dimethylhexa-3,5-dien-3-yl]-4-methylpent-1-en-3-imine
CID 129048749
N-[(3Z)-2,5-dimethylhexa-3,5-dien-3-yl]-3-methylbutan-2-imine
CID 129067903
N-[(3Z,5Z)-4-iodo-2-methylhepta-1,3,5-trien-3-yl]-3-methylbutan-2-imine
CID 132219226
3-methyl-N-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]butan-2-imine
CID 138645742

Frequently Asked Questions

What is the IUPAC name of CID 123355696?
The IUPAC name of CID 123355696 (CID 123355696) is not available.
What is the SMILES notation for CID 123355696?
The canonical SMILES for CID 123355696 is [B]/C(CCC)=N\C(\C=C/C=CC)=C(\C)C(C)C.
What is the InChIKey of CID 123355696?
The InChIKey is XPDNBRDWPAYSOV-MTHUOUTDSA-N. The full InChI is InChI=1S/C15H24BN/c1-6-8-9-11-14(13(5)12(3)4)17-15(16)10-7-2/h6,8-9,11-12H,7,10H2,1-5H3/b8-6?,11-9-,14-13-,17-15-.
What are the key properties of CID 123355696?
CID 123355696 has a molecular weight of 229.18 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123355696 is sourced from PubChem (CID 123355696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).