CID 59985054

C22H30BN2O2 — CID 59985054

IUPAC—
SMILESCC(C)CNC[C@@H](O)[C@H](Cc1ccccc1)/N=C/O[B]Cc1ccccc1
InChIInChI=1S/C22H30BN2O2/c1-18(2)15-24-16-22(26)21(13-19-9-5-3-6-10-19)25-17-27-23-14-20-11-7-4-8-12-20/h3-12,17-18,21-22,24,26H,13-16H2,1-2H3/b25-17+/t21-,22+/m0/s1
InChIKeyREIZIUXTSBCBBS-SBNMFCHZSA-N
MW365.31 g/mol
LogP3.07
Rot. Bonds12

About CID 59985054

CID 59985054 (PubChem CID 59985054) has the molecular formula C22H30BN2O2 and a molecular weight of 365.31 g/mol.

Molecular Properties

Compound NameCID 59985054
PubChem CID59985054
Molecular FormulaC22H30BN2O2
Molecular Weight365.31 g/mol
Exact Mass365.24
IUPAC Name—
SMILESCC(C)CNC[C@@H](O)[C@H](Cc1ccccc1)/N=C/O[B]Cc1ccccc1
InChIInChI=1S/C22H30BN2O2/c1-18(2)15-24-16-22(26)21(13-19-9-5-3-6-10-19)25-17-27-23-14-20-11-7-4-8-12-20/h3-12,17-18,21-22,24,26H,13-16H2,1-2H3/b25-17+/t21-,22+/m0/s1
InChIKeyREIZIUXTSBCBBS-SBNMFCHZSA-N
XLogP3.07
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino] benzoate
CID 138631491
2-[[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino]-1-phenylethanone
CID 118243405
2-benzyl-N-(2-methylpropyl)-3-phenylpropan-1-amine
CID 63496022
3-(2-methylpropylamino)-1,1-diphenylpropan-2-ol
CID 107292960
N-tert-butyl-N-[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate
CID 77068237
(2R,3S)-3-azido-1-(2-methylpropylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-ol
CID 102288817
2-[(2-chloroacetyl)amino]-N-[3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]acetamide
CID 142112091
(2R,3S)-3-azido-1-(but-3-enylamino)-4-phenylbutan-2-ol
CID 102463984
2-benzyl-3-(2-methylphenyl)-N-(2-methylpropyl)propan-1-amine
CID 63496197
2-benzyl-4-methoxy-N-(2-methylpropyl)butan-1-amine
CID 62530667
2-(2-methylpropylamino)-1-phenylethanol
CID 3939463
acetaldehyde;N-methyl-1-phenylbutan-2-amine
CID 156726962

Frequently Asked Questions

What is the IUPAC name of CID 59985054?
The IUPAC name of CID 59985054 (CID 59985054) is not available.
What is the SMILES notation for CID 59985054?
The canonical SMILES for CID 59985054 is CC(C)CNC[C@@H](O)[C@H](Cc1ccccc1)/N=C/O[B]Cc1ccccc1.
What is the InChIKey of CID 59985054?
The InChIKey is REIZIUXTSBCBBS-SBNMFCHZSA-N. The full InChI is InChI=1S/C22H30BN2O2/c1-18(2)15-24-16-22(26)21(13-19-9-5-3-6-10-19)25-17-27-23-14-20-11-7-4-8-12-20/h3-12,17-18,21-22,24,26H,13-16H2,1-2H3/b25-17+/t21-,22+/m0/s1.
What are the key properties of CID 59985054?
CID 59985054 has a molecular weight of 365.31 g/mol, XLogP of 3.07, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59985054 is sourced from PubChem (CID 59985054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).