1-[4-(4,4-dimethylazepan-1-yl)-3-fluorophenyl]-N-ethylethanamine

C18H29FN2 — CID 65281352

IUPAC1-[4-(4,4-dimethylazepan-1-yl)-3-fluorophenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(N2CCCC(C)(C)CC2)c(F)c1
InChIInChI=1S/C18H29FN2/c1-5-20-14(2)15-7-8-17(16(19)13-15)21-11-6-9-18(3,4)10-12-21/h7-8,13-14,20H,5-6,9-12H2,1-4H3
InChIKeyBZMTXJCSXNVLTI-UHFFFAOYSA-N
MW292.44 g/mol
LogP4.51
Rot. Bonds4

About 1-[4-(4,4-dimethylazepan-1-yl)-3-fluorophenyl]-N-ethylethanamine

1-[4-(4,4-dimethylazepan-1-yl)-3-fluorophenyl]-N-ethylethanamine (PubChem CID 65281352) has the molecular formula C18H29FN2 and a molecular weight of 292.44 g/mol. Its IUPAC name is 1-[4-(4,4-dimethylazepan-1-yl)-3-fluorophenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[4-(4,4-dimethylazepan-1-yl)-3-fluorophenyl]-N-ethylethanamine
PubChem CID65281352
Molecular FormulaC18H29FN2
Molecular Weight292.44 g/mol
Exact Mass292.23
IUPAC Name1-[4-(4,4-dimethylazepan-1-yl)-3-fluorophenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(N2CCCC(C)(C)CC2)c(F)c1
InChIInChI=1S/C18H29FN2/c1-5-20-14(2)15-7-8-17(16(19)13-15)21-11-6-9-18(3,4)10-12-21/h7-8,13-14,20H,5-6,9-12H2,1-4H3
InChIKeyBZMTXJCSXNVLTI-UHFFFAOYSA-N
XLogP4.51
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,4-dimethylazepan-1-yl)-3-fluorophenyl]-N-ethylethanamine?
The IUPAC name of 1-[4-(4,4-dimethylazepan-1-yl)-3-fluorophenyl]-N-ethylethanamine (CID 65281352) is 1-[4-(4,4-dimethylazepan-1-yl)-3-fluorophenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[4-(4,4-dimethylazepan-1-yl)-3-fluorophenyl]-N-ethylethanamine?
The canonical SMILES for 1-[4-(4,4-dimethylazepan-1-yl)-3-fluorophenyl]-N-ethylethanamine is CCNC(C)c1ccc(N2CCCC(C)(C)CC2)c(F)c1.
What is the InChIKey of 1-[4-(4,4-dimethylazepan-1-yl)-3-fluorophenyl]-N-ethylethanamine?
The InChIKey is BZMTXJCSXNVLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN2/c1-5-20-14(2)15-7-8-17(16(19)13-15)21-11-6-9-18(3,4)10-12-21/h7-8,13-14,20H,5-6,9-12H2,1-4H3.
What are the key properties of 1-[4-(4,4-dimethylazepan-1-yl)-3-fluorophenyl]-N-ethylethanamine?
1-[4-(4,4-dimethylazepan-1-yl)-3-fluorophenyl]-N-ethylethanamine has a molecular weight of 292.44 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,4-dimethylazepan-1-yl)-3-fluorophenyl]-N-ethylethanamine is sourced from PubChem (CID 65281352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).