CID 142046589

C7H13BN2O2 — CID 142046589

IUPAC—
SMILES[B]CC(=O)N(CC=O)CCNC
InChIInChI=1S/C7H13BN2O2/c1-9-2-3-10(4-5-11)7(12)6-8/h5,9H,2-4,6H2,1H3
InChIKeyHRAOEGQYNKJNFR-UHFFFAOYSA-N
MW168.01 g/mol
LogP-1.18
Rot. Bonds6

About CID 142046589

CID 142046589 (PubChem CID 142046589) has the molecular formula C7H13BN2O2 and a molecular weight of 168.01 g/mol.

Molecular Properties

Compound NameCID 142046589
PubChem CID142046589
Molecular FormulaC7H13BN2O2
Molecular Weight168.01 g/mol
Exact Mass168.11
IUPAC Name—
SMILES[B]CC(=O)N(CC=O)CCNC
InChIInChI=1S/C7H13BN2O2/c1-9-2-3-10(4-5-11)7(12)6-8/h5,9H,2-4,6H2,1H3
InChIKeyHRAOEGQYNKJNFR-UHFFFAOYSA-N
XLogP-1.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.01
LogP ≤ 5-1.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N-[2-(methylamino)ethyl]-N-(2-oxoethyl)ethanimidamide
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CID 58123052
(E)-N-methyl-3-(methylamino)-2-[methylaminomethyl(2-oxoethyl)amino]prop-2-enamide
CID 87682445
2-amino-N-ethyl-N-[2-(methylamino)ethyl]acetamide
CID 145342437
N-ethyl-1-methyl-N-[2-(methylamino)ethyl]cyclobutane-1-carboxamide
CID 143843399
CID 156874754
CID 156874754
N-[2-(methylamino)ethyl]-N-[(2-methylpropan-2-yl)oxy]formamide
CID 91320037
2-hydroxy-N-methyl-N-[2-(methylamino)ethyl]acetamide
CID 87509746
N-(2-methoxyethyl)-N-[2-(methylamino)ethyl]butanamide
CID 143241148

Frequently Asked Questions

What is the IUPAC name of CID 142046589?
The IUPAC name of CID 142046589 (CID 142046589) is not available.
What is the SMILES notation for CID 142046589?
The canonical SMILES for CID 142046589 is [B]CC(=O)N(CC=O)CCNC.
What is the InChIKey of CID 142046589?
The InChIKey is HRAOEGQYNKJNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BN2O2/c1-9-2-3-10(4-5-11)7(12)6-8/h5,9H,2-4,6H2,1H3.
What are the key properties of CID 142046589?
CID 142046589 has a molecular weight of 168.01 g/mol, XLogP of -1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142046589 is sourced from PubChem (CID 142046589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).