CID 162027141

C9H14BN2O2 — CID 162027141

IUPAC—
SMILESNCC(N)Cc1ccc(O[B]O)cc1
InChIInChI=1S/C9H14BN2O2/c11-6-8(12)5-7-1-3-9(4-2-7)14-10-13/h1-4,8,13H,5-6,11-12H2
InChIKeyMMGOEOBACDZHPY-UHFFFAOYSA-N
MW193.04 g/mol
LogP-0.58
Rot. Bonds5

About CID 162027141

CID 162027141 (PubChem CID 162027141) has the molecular formula C9H14BN2O2 and a molecular weight of 193.04 g/mol.

Molecular Properties

Compound NameCID 162027141
PubChem CID162027141
Molecular FormulaC9H14BN2O2
Molecular Weight193.04 g/mol
Exact Mass193.11
IUPAC Name—
SMILESNCC(N)Cc1ccc(O[B]O)cc1
InChIInChI=1S/C9H14BN2O2/c11-6-8(12)5-7-1-3-9(4-2-7)14-10-13/h1-4,8,13H,5-6,11-12H2
InChIKeyMMGOEOBACDZHPY-UHFFFAOYSA-N
XLogP-0.58
TPSA81.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.04
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 89457594
CID 89457594
3-(4-ethylphenyl)propane-1,2-diamine
CID 151041648
CID 140809859
CID 140809859
ethene;3-phenylpropane-1,2-diamine
CID 175295695
2-amino-3-(4-methoxyphenyl)propan-1-ol
CID 14412118
CID 123337732
CID 123337732
(2S)-2-amino-3-(4-methoxyphenyl)propan-1-ol
CID 11788635
(2S)-2-amino-3-(4-methoxyphenyl)propan-1-ol;hydrochloride
CID 131875869
(2S)-3-naphthalen-2-ylpropane-1,2-diamine
CID 68655255
2-amino-3-[4-(trifluoromethoxy)phenyl]propan-1-ol
CID 64573058
CID 59456600
CID 59456600
(2S)-2-amino-3-[4-(4-methoxyphenoxy)phenyl]propan-1-ol;hydrochloride
CID 24815980

Frequently Asked Questions

What is the IUPAC name of CID 162027141?
The IUPAC name of CID 162027141 (CID 162027141) is not available.
What is the SMILES notation for CID 162027141?
The canonical SMILES for CID 162027141 is NCC(N)Cc1ccc(O[B]O)cc1.
What is the InChIKey of CID 162027141?
The InChIKey is MMGOEOBACDZHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BN2O2/c11-6-8(12)5-7-1-3-9(4-2-7)14-10-13/h1-4,8,13H,5-6,11-12H2.
What are the key properties of CID 162027141?
CID 162027141 has a molecular weight of 193.04 g/mol, XLogP of -0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162027141 is sourced from PubChem (CID 162027141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).