CID 88902013

C12H12BN3 — CID 88902013

IUPAC—
SMILES[B]N(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C12H12BN3/c13-16(9-11-5-1-3-7-14-11)10-12-6-2-4-8-15-12/h1-8H,9-10H2
InChIKeyLDXPZGYMCMTZCN-UHFFFAOYSA-N
MW209.06 g/mol
LogP1.56
Rot. Bonds4

About CID 88902013

CID 88902013 (PubChem CID 88902013) has the molecular formula C12H12BN3 and a molecular weight of 209.06 g/mol.

Molecular Properties

Compound NameCID 88902013
PubChem CID88902013
Molecular FormulaC12H12BN3
Molecular Weight209.06 g/mol
Exact Mass209.11
IUPAC Name—
SMILES[B]N(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C12H12BN3/c13-16(9-11-5-1-3-7-14-11)10-12-6-2-4-8-15-12/h1-8H,9-10H2
InChIKeyLDXPZGYMCMTZCN-UHFFFAOYSA-N
XLogP1.56
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.06
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
(E)-N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethene-1,2-diamine
CID 22115004
N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;hydrochloride
CID 174963433
ethane;N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 145471467
1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 54154120
N-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]pyrazin-2-yl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 102272513
copper;bis(N'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine);hydrogen peroxide
CID 58058036
N-phenyl-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
CID 141149663
N',N'-bis[2-(dimethylamino)ethyl]-N,N-dimethylethane-1,2-diamine;N'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine;N,N-dimethyl-N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 158625319
N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 15846287
N'-[2-[2-aminoethyl(pyridin-2-ylmethyl)amino]ethyl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 141183733
N-methoxy-N-(pyridin-2-ylmethyl)ethanamine
CID 59512202

Frequently Asked Questions

What is the IUPAC name of CID 88902013?
The IUPAC name of CID 88902013 (CID 88902013) is not available.
What is the SMILES notation for CID 88902013?
The canonical SMILES for CID 88902013 is [B]N(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of CID 88902013?
The InChIKey is LDXPZGYMCMTZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BN3/c13-16(9-11-5-1-3-7-14-11)10-12-6-2-4-8-15-12/h1-8H,9-10H2.
What are the key properties of CID 88902013?
CID 88902013 has a molecular weight of 209.06 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88902013 is sourced from PubChem (CID 88902013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).