CID 174065936

C13H19BN2 — CID 174065936

IUPAC—
SMILES[B][C@]1(C)CN(Cc2ccccc2)C[C@H](C)N1
InChIInChI=1S/C13H19BN2/c1-11-8-16(10-13(2,14)15-11)9-12-6-4-3-5-7-12/h3-7,11,15H,8-10H2,1-2H3/t11-,13-/m0/s1
InChIKeyKMPYMIKVFCCZBI-AAEUAGOBSA-N
MW214.12 g/mol
LogP1.37
Rot. Bonds2

About CID 174065936

CID 174065936 (PubChem CID 174065936) has the molecular formula C13H19BN2 and a molecular weight of 214.12 g/mol.

Molecular Properties

Compound NameCID 174065936
PubChem CID174065936
Molecular FormulaC13H19BN2
Molecular Weight214.12 g/mol
Exact Mass214.16
IUPAC Name—
SMILES[B][C@]1(C)CN(Cc2ccccc2)C[C@H](C)N1
InChIInChI=1S/C13H19BN2/c1-11-8-16(10-13(2,14)15-11)9-12-6-4-3-5-7-12/h3-7,11,15H,8-10H2,1-2H3/t11-,13-/m0/s1
InChIKeyKMPYMIKVFCCZBI-AAEUAGOBSA-N
XLogP1.37
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.12
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(3S)-1-benzyl-3-methylpiperazine;hydrochloride
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1-benzyl-3-methylpiperazine;ethane
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(3aS,6aS)-5-benzyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
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(3S,4R)-1-benzyl-3-tert-butyl-4-methylpyrrolidin-3-ol
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1-benzyl-4,4-dimethylpyrrolidine-3-carboxylic acid
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[1-benzyl-4-(hydroxymethyl)-4-methylpyrrolidin-3-yl]methanol
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2-(1-benzyl-4,4-dimethylpyrrolidin-3-yl)ethanamine
CID 70113914
[1-benzyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol
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(3S,5S)-1-benzyl-4-chloro-3,5-dimethylpiperidine
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(3S,5R)-1-benzyl-3,5-dimethylpiperidine-4,4-diol
CID 143088563
(3S,5R)-1-(1-benzylpiperidin-4-yl)-3,5-dimethylpiperazine
CID 130914689

Frequently Asked Questions

What is the IUPAC name of CID 174065936?
The IUPAC name of CID 174065936 (CID 174065936) is not available.
What is the SMILES notation for CID 174065936?
The canonical SMILES for CID 174065936 is [B][C@]1(C)CN(Cc2ccccc2)C[C@H](C)N1.
What is the InChIKey of CID 174065936?
The InChIKey is KMPYMIKVFCCZBI-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H19BN2/c1-11-8-16(10-13(2,14)15-11)9-12-6-4-3-5-7-12/h3-7,11,15H,8-10H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of CID 174065936?
CID 174065936 has a molecular weight of 214.12 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174065936 is sourced from PubChem (CID 174065936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).