CID 174012071

C16H29BN2 — CID 174012071

IUPAC—
SMILES[B]C1(C)CCCCC2/C(=N/C)N(C)CCC2CCC1
InChIInChI=1S/C16H29BN2/c1-16(17)10-5-4-8-14-13(7-6-11-16)9-12-19(3)15(14)18-2/h13-14H,4-12H2,1-3H3/b18-15-
InChIKeyWGVMBSYPSBCKKA-SDXDJHTJSA-N
MW260.23 g/mol
LogP3.67
Rot. Bonds

About CID 174012071

CID 174012071 (PubChem CID 174012071) has the molecular formula C16H29BN2 and a molecular weight of 260.23 g/mol.

Molecular Properties

Compound NameCID 174012071
PubChem CID174012071
Molecular FormulaC16H29BN2
Molecular Weight260.23 g/mol
Exact Mass260.24
IUPAC Name—
SMILES[B]C1(C)CCCCC2/C(=N/C)N(C)CCC2CCC1
InChIInChI=1S/C16H29BN2/c1-16(17)10-5-4-8-14-13(7-6-11-16)9-12-19(3)15(14)18-2/h13-14H,4-12H2,1-3H3/b18-15-
InChIKeyWGVMBSYPSBCKKA-SDXDJHTJSA-N
XLogP3.67
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 53.67
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 174012071?
The IUPAC name of CID 174012071 (CID 174012071) is not available.
What is the SMILES notation for CID 174012071?
The canonical SMILES for CID 174012071 is [B]C1(C)CCCCC2/C(=N/C)N(C)CCC2CCC1.
What is the InChIKey of CID 174012071?
The InChIKey is WGVMBSYPSBCKKA-SDXDJHTJSA-N. The full InChI is InChI=1S/C16H29BN2/c1-16(17)10-5-4-8-14-13(7-6-11-16)9-12-19(3)15(14)18-2/h13-14H,4-12H2,1-3H3/b18-15-.
What are the key properties of CID 174012071?
CID 174012071 has a molecular weight of 260.23 g/mol, XLogP of 3.67, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174012071 is sourced from PubChem (CID 174012071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).