1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylcyclopropan-1-amine;3,3-dimethyldecane;methanol;molecular hydrogen

C27H50FNO2 — CID 142399875

IUPAC1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylcyclopropan-1-amine;3,3-dimethyldecane;methanol;molecular hydrogen
SMILESCCCCCCCC(C)(C)CC.CNC1(c2ccc(F)c(OCC3CC3)c2)CC1.CO.[H][H]
InChIInChI=1S/C14H18FNO.C12H26.CH4O.H2/c1-16-14(6-7-14)11-4-5-12(15)13(8-11)17-9-10-2-3-10;1-5-7-8-9-10-11-12(3,4)6-2;1-2;/h4-5,8,10,16H,2-3,6-7,9H2,1H3;5-11H2,1-4H3;2H,1H3;1H
InChIKeyXMRRDIAAOCTCHW-UHFFFAOYSA-N
MW439.70 g/mol
LogP7.46
Rot. Bonds12

About 1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylcyclopropan-1-amine;3,3-dimethyldecane;methanol;molecular hydrogen

1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylcyclopropan-1-amine;3,3-dimethyldecane;methanol;molecular hydrogen (PubChem CID 142399875) has the molecular formula C27H50FNO2 and a molecular weight of 439.70 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylcyclopropan-1-amine;3,3-dimethyldecane;methanol;molecular hydrogen.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylcyclopropan-1-amine;3,3-dimethyldecane;methanol;molecular hydrogen
PubChem CID142399875
Molecular FormulaC27H50FNO2
Molecular Weight439.70 g/mol
Exact Mass439.38
IUPAC Name1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylcyclopropan-1-amine;3,3-dimethyldecane;methanol;molecular hydrogen
SMILESCCCCCCCC(C)(C)CC.CNC1(c2ccc(F)c(OCC3CC3)c2)CC1.CO.[H][H]
InChIInChI=1S/C14H18FNO.C12H26.CH4O.H2/c1-16-14(6-7-14)11-4-5-12(15)13(8-11)17-9-10-2-3-10;1-5-7-8-9-10-11-12(3,4)6-2;1-2;/h4-5,8,10,16H,2-3,6-7,9H2,1H3;5-11H2,1-4H3;2H,1H3;1H
InChIKeyXMRRDIAAOCTCHW-UHFFFAOYSA-N
XLogP7.46
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.70
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylcyclopropan-1-amine;3,3-dimethyldecane;methanol;molecular hydrogen?
The IUPAC name of 1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylcyclopropan-1-amine;3,3-dimethyldecane;methanol;molecular hydrogen (CID 142399875) is 1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylcyclopropan-1-amine;3,3-dimethyldecane;methanol;molecular hydrogen.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylcyclopropan-1-amine;3,3-dimethyldecane;methanol;molecular hydrogen?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylcyclopropan-1-amine;3,3-dimethyldecane;methanol;molecular hydrogen is CCCCCCCC(C)(C)CC.CNC1(c2ccc(F)c(OCC3CC3)c2)CC1.CO.[H][H].
What is the InChIKey of 1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylcyclopropan-1-amine;3,3-dimethyldecane;methanol;molecular hydrogen?
The InChIKey is XMRRDIAAOCTCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO.C12H26.CH4O.H2/c1-16-14(6-7-14)11-4-5-12(15)13(8-11)17-9-10-2-3-10;1-5-7-8-9-10-11-12(3,4)6-2;1-2;/h4-5,8,10,16H,2-3,6-7,9H2,1H3;5-11H2,1-4H3;2H,1H3;1H.
What are the key properties of 1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylcyclopropan-1-amine;3,3-dimethyldecane;methanol;molecular hydrogen?
1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylcyclopropan-1-amine;3,3-dimethyldecane;methanol;molecular hydrogen has a molecular weight of 439.70 g/mol, XLogP of 7.46, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylcyclopropan-1-amine;3,3-dimethyldecane;methanol;molecular hydrogen is sourced from PubChem (CID 142399875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).