CID 59317356

C12H17NO2 — CID 59317356

IUPAC—
SMILES[CH]CCNCc1cccc(OC)c1OC
InChIInChI=1S/C12H17NO2/c1-4-8-13-9-10-6-5-7-11(14-2)12(10)15-3/h1,5-7,13H,4,8-9H2,2-3H3
InChIKeyLNSKBLCBOGCVNB-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.89
Rot. Bonds6

About CID 59317356

CID 59317356 (PubChem CID 59317356) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol.

Molecular Properties

Compound NameCID 59317356
PubChem CID59317356
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name—
SMILES[CH]CCNCc1cccc(OC)c1OC
InChIInChI=1S/C12H17NO2/c1-4-8-13-9-10-6-5-7-11(14-2)12(10)15-3/h1,5-7,13H,4,8-9H2,2-3H3
InChIKeyLNSKBLCBOGCVNB-UHFFFAOYSA-N
XLogP1.89
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,3-dimethoxyphenyl)methyl]propan-1-amine
CID 4717511
2-[(2,3-dimethoxyphenyl)methylamino]ethanol
CID 4717256
N'-[(2,3-dimethoxyphenyl)methyl]ethane-1,2-diamine
CID 60888346
N-[(2,3-dimethoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 17295657
N-[(2,3-dimethoxyphenyl)methyl]-3-methoxypropan-1-amine
CID 17206692
5-[(2,3-dimethoxyphenyl)methylamino]pentan-1-ol
CID 17206697
N-[(2-chlorophenyl)methyl]-1-(2,3-dimethoxyphenyl)methanamine;hydrochloride
CID 17292043
N-[2-[(2,3-dimethoxyphenyl)methylamino]ethyl]methanesulfonamide
CID 28732222
N-[(2,3-dimethoxyphenyl)methyl]-1-phenylmethanamine
CID 769797
N-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylpropoxy)ethanamine
CID 115584563
N-[(2,3-dimethoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632916
N-[(2,3-dimethoxyphenyl)methyl]hydroxylamine
CID 11572077

Frequently Asked Questions

What is the IUPAC name of CID 59317356?
The IUPAC name of CID 59317356 (CID 59317356) is not available.
What is the SMILES notation for CID 59317356?
The canonical SMILES for CID 59317356 is [CH]CCNCc1cccc(OC)c1OC.
What is the InChIKey of CID 59317356?
The InChIKey is LNSKBLCBOGCVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-4-8-13-9-10-6-5-7-11(14-2)12(10)15-3/h1,5-7,13H,4,8-9H2,2-3H3.
What are the key properties of CID 59317356?
CID 59317356 has a molecular weight of 207.27 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59317356 is sourced from PubChem (CID 59317356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).