N-ethyl-N-fluoropentan-1-amine;(E)-2-(3-methoxy-2-methylphenyl)-3-methylpent-2-enamide;N-methylmethanamine;1,3,3-trimethylbicyclo[2.2.1]heptane

C33H60FN3O2 — CID 142080463

IUPACN-ethyl-N-fluoropentan-1-amine;(E)-2-(3-methoxy-2-methylphenyl)-3-methylpent-2-enamide;N-methylmethanamine;1,3,3-trimethylbicyclo[2.2.1]heptane
SMILESCC/C(C)=C(/C(N)=O)c1cccc(OC)c1C.CC12CCC(C1)C(C)(C)C2.CCCCCN(F)CC.CNC
InChIInChI=1S/C14H19NO2.C10H18.C7H16FN.C2H7N/c1-5-9(2)13(14(15)16)11-7-6-8-12(17-4)10(11)3;1-9(2)7-10(3)5-4-8(9)6-10;1-3-5-6-7-9(8)4-2;1-3-2/h6-8H,5H2,1-4H3,(H2,15,16);8H,4-7H2,1-3H3;3-7H2,1-2H3;3H,1-2H3/b13-9+;;;
InChIKeyHGBSDHOJXGATDZ-HUDQUHEVSA-N
MW549.86 g/mol
LogP8.11
Rot. Bonds9

About N-ethyl-N-fluoropentan-1-amine;(E)-2-(3-methoxy-2-methylphenyl)-3-methylpent-2-enamide;N-methylmethanamine;1,3,3-trimethylbicyclo[2.2.1]heptane

N-ethyl-N-fluoropentan-1-amine;(E)-2-(3-methoxy-2-methylphenyl)-3-methylpent-2-enamide;N-methylmethanamine;1,3,3-trimethylbicyclo[2.2.1]heptane (PubChem CID 142080463) has the molecular formula C33H60FN3O2 and a molecular weight of 549.86 g/mol. Its IUPAC name is N-ethyl-N-fluoropentan-1-amine;(E)-2-(3-methoxy-2-methylphenyl)-3-methylpent-2-enamide;N-methylmethanamine;1,3,3-trimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound NameN-ethyl-N-fluoropentan-1-amine;(E)-2-(3-methoxy-2-methylphenyl)-3-methylpent-2-enamide;N-methylmethanamine;1,3,3-trimethylbicyclo[2.2.1]heptane
PubChem CID142080463
Molecular FormulaC33H60FN3O2
Molecular Weight549.86 g/mol
Exact Mass549.47
IUPAC NameN-ethyl-N-fluoropentan-1-amine;(E)-2-(3-methoxy-2-methylphenyl)-3-methylpent-2-enamide;N-methylmethanamine;1,3,3-trimethylbicyclo[2.2.1]heptane
SMILESCC/C(C)=C(/C(N)=O)c1cccc(OC)c1C.CC12CCC(C1)C(C)(C)C2.CCCCCN(F)CC.CNC
InChIInChI=1S/C14H19NO2.C10H18.C7H16FN.C2H7N/c1-5-9(2)13(14(15)16)11-7-6-8-12(17-4)10(11)3;1-9(2)7-10(3)5-4-8(9)6-10;1-3-5-6-7-9(8)4-2;1-3-2/h6-8H,5H2,1-4H3,(H2,15,16);8H,4-7H2,1-3H3;3-7H2,1-2H3;3H,1-2H3/b13-9+;;;
InChIKeyHGBSDHOJXGATDZ-HUDQUHEVSA-N
XLogP8.11
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.86
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-fluoropentan-1-amine;(E)-2-(3-methoxy-2-methylphenyl)-3-methylpent-2-enamide;N-methylmethanamine;1,3,3-trimethylbicyclo[2.2.1]heptane?
The IUPAC name of N-ethyl-N-fluoropentan-1-amine;(E)-2-(3-methoxy-2-methylphenyl)-3-methylpent-2-enamide;N-methylmethanamine;1,3,3-trimethylbicyclo[2.2.1]heptane (CID 142080463) is N-ethyl-N-fluoropentan-1-amine;(E)-2-(3-methoxy-2-methylphenyl)-3-methylpent-2-enamide;N-methylmethanamine;1,3,3-trimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for N-ethyl-N-fluoropentan-1-amine;(E)-2-(3-methoxy-2-methylphenyl)-3-methylpent-2-enamide;N-methylmethanamine;1,3,3-trimethylbicyclo[2.2.1]heptane?
The canonical SMILES for N-ethyl-N-fluoropentan-1-amine;(E)-2-(3-methoxy-2-methylphenyl)-3-methylpent-2-enamide;N-methylmethanamine;1,3,3-trimethylbicyclo[2.2.1]heptane is CC/C(C)=C(/C(N)=O)c1cccc(OC)c1C.CC12CCC(C1)C(C)(C)C2.CCCCCN(F)CC.CNC.
What is the InChIKey of N-ethyl-N-fluoropentan-1-amine;(E)-2-(3-methoxy-2-methylphenyl)-3-methylpent-2-enamide;N-methylmethanamine;1,3,3-trimethylbicyclo[2.2.1]heptane?
The InChIKey is HGBSDHOJXGATDZ-HUDQUHEVSA-N. The full InChI is InChI=1S/C14H19NO2.C10H18.C7H16FN.C2H7N/c1-5-9(2)13(14(15)16)11-7-6-8-12(17-4)10(11)3;1-9(2)7-10(3)5-4-8(9)6-10;1-3-5-6-7-9(8)4-2;1-3-2/h6-8H,5H2,1-4H3,(H2,15,16);8H,4-7H2,1-3H3;3-7H2,1-2H3;3H,1-2H3/b13-9+;;;.
What are the key properties of N-ethyl-N-fluoropentan-1-amine;(E)-2-(3-methoxy-2-methylphenyl)-3-methylpent-2-enamide;N-methylmethanamine;1,3,3-trimethylbicyclo[2.2.1]heptane?
N-ethyl-N-fluoropentan-1-amine;(E)-2-(3-methoxy-2-methylphenyl)-3-methylpent-2-enamide;N-methylmethanamine;1,3,3-trimethylbicyclo[2.2.1]heptane has a molecular weight of 549.86 g/mol, XLogP of 8.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-fluoropentan-1-amine;(E)-2-(3-methoxy-2-methylphenyl)-3-methylpent-2-enamide;N-methylmethanamine;1,3,3-trimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 142080463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).