2-[2-(aminomethyl)-3,4-dihydro-1H-naphthalen-2-yl]-1,1-dimethoxypropan-2-ol

C16H25NO3 — CID 79125062

IUPAC2-[2-(aminomethyl)-3,4-dihydro-1H-naphthalen-2-yl]-1,1-dimethoxypropan-2-ol
SMILESCOC(OC)C(C)(O)C1(CN)CCc2ccccc2C1
InChIInChI=1S/C16H25NO3/c1-15(18,14(19-2)20-3)16(11-17)9-8-12-6-4-5-7-13(12)10-16/h4-7,14,18H,8-11,17H2,1-3H3
InChIKeyHJCBAFMTNVWSFC-UHFFFAOYSA-N
MW279.38 g/mol
LogP1.49
Rot. Bonds5

About 2-[2-(aminomethyl)-3,4-dihydro-1H-naphthalen-2-yl]-1,1-dimethoxypropan-2-ol

2-[2-(aminomethyl)-3,4-dihydro-1H-naphthalen-2-yl]-1,1-dimethoxypropan-2-ol (PubChem CID 79125062) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3,4-dihydro-1H-naphthalen-2-yl]-1,1-dimethoxypropan-2-ol.

Molecular Properties

Compound Name2-[2-(aminomethyl)-3,4-dihydro-1H-naphthalen-2-yl]-1,1-dimethoxypropan-2-ol
PubChem CID79125062
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name2-[2-(aminomethyl)-3,4-dihydro-1H-naphthalen-2-yl]-1,1-dimethoxypropan-2-ol
SMILESCOC(OC)C(C)(O)C1(CN)CCc2ccccc2C1
InChIInChI=1S/C16H25NO3/c1-15(18,14(19-2)20-3)16(11-17)9-8-12-6-4-5-7-13(12)10-16/h4-7,14,18H,8-11,17H2,1-3H3
InChIKeyHJCBAFMTNVWSFC-UHFFFAOYSA-N
XLogP1.49
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-3,4-dihydro-1H-naphthalen-2-yl]-1,1-dimethoxypropan-2-ol?
The IUPAC name of 2-[2-(aminomethyl)-3,4-dihydro-1H-naphthalen-2-yl]-1,1-dimethoxypropan-2-ol (CID 79125062) is 2-[2-(aminomethyl)-3,4-dihydro-1H-naphthalen-2-yl]-1,1-dimethoxypropan-2-ol.
What is the SMILES notation for 2-[2-(aminomethyl)-3,4-dihydro-1H-naphthalen-2-yl]-1,1-dimethoxypropan-2-ol?
The canonical SMILES for 2-[2-(aminomethyl)-3,4-dihydro-1H-naphthalen-2-yl]-1,1-dimethoxypropan-2-ol is COC(OC)C(C)(O)C1(CN)CCc2ccccc2C1.
What is the InChIKey of 2-[2-(aminomethyl)-3,4-dihydro-1H-naphthalen-2-yl]-1,1-dimethoxypropan-2-ol?
The InChIKey is HJCBAFMTNVWSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-15(18,14(19-2)20-3)16(11-17)9-8-12-6-4-5-7-13(12)10-16/h4-7,14,18H,8-11,17H2,1-3H3.
What are the key properties of 2-[2-(aminomethyl)-3,4-dihydro-1H-naphthalen-2-yl]-1,1-dimethoxypropan-2-ol?
2-[2-(aminomethyl)-3,4-dihydro-1H-naphthalen-2-yl]-1,1-dimethoxypropan-2-ol has a molecular weight of 279.38 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-3,4-dihydro-1H-naphthalen-2-yl]-1,1-dimethoxypropan-2-ol is sourced from PubChem (CID 79125062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).