N-ethyl-N-[2-[5-(2-fluoropropan-2-yl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]propan-1-amine;methanamine

C25H45FN2 — CID 143036996

IUPACN-ethyl-N-[2-[5-(2-fluoropropan-2-yl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]propan-1-amine;methanamine
SMILESCCCN(CC)CC(C1=CC=CC(C(C)(C)F)=CC1)C1(C)CCCCC1.CN
InChIInChI=1S/C24H40FN.CH5N/c1-6-18-26(7-2)19-22(24(5)16-9-8-10-17-24)20-12-11-13-21(15-14-20)23(3,4)25;1-2/h11-13,15,22H,6-10,14,16-19H2,1-5H3;2H2,1H3
InChIKeyCOUFLWZHKCYKTI-UHFFFAOYSA-N
MW392.65 g/mol
LogP6.44
Rot. Bonds8

About N-ethyl-N-[2-[5-(2-fluoropropan-2-yl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]propan-1-amine;methanamine

N-ethyl-N-[2-[5-(2-fluoropropan-2-yl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]propan-1-amine;methanamine (PubChem CID 143036996) has the molecular formula C25H45FN2 and a molecular weight of 392.65 g/mol. Its IUPAC name is N-ethyl-N-[2-[5-(2-fluoropropan-2-yl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]propan-1-amine;methanamine.

Molecular Properties

Compound NameN-ethyl-N-[2-[5-(2-fluoropropan-2-yl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]propan-1-amine;methanamine
PubChem CID143036996
Molecular FormulaC25H45FN2
Molecular Weight392.65 g/mol
Exact Mass392.36
IUPAC NameN-ethyl-N-[2-[5-(2-fluoropropan-2-yl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]propan-1-amine;methanamine
SMILESCCCN(CC)CC(C1=CC=CC(C(C)(C)F)=CC1)C1(C)CCCCC1.CN
InChIInChI=1S/C24H40FN.CH5N/c1-6-18-26(7-2)19-22(24(5)16-9-8-10-17-24)20-12-11-13-21(15-14-20)23(3,4)25;1-2/h11-13,15,22H,6-10,14,16-19H2,1-5H3;2H2,1H3
InChIKeyCOUFLWZHKCYKTI-UHFFFAOYSA-N
XLogP6.44
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.65
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[5-(2-fluoropropan-2-yl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]propan-1-amine;methanamine?
The IUPAC name of N-ethyl-N-[2-[5-(2-fluoropropan-2-yl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]propan-1-amine;methanamine (CID 143036996) is N-ethyl-N-[2-[5-(2-fluoropropan-2-yl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]propan-1-amine;methanamine.
What is the SMILES notation for N-ethyl-N-[2-[5-(2-fluoropropan-2-yl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]propan-1-amine;methanamine?
The canonical SMILES for N-ethyl-N-[2-[5-(2-fluoropropan-2-yl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]propan-1-amine;methanamine is CCCN(CC)CC(C1=CC=CC(C(C)(C)F)=CC1)C1(C)CCCCC1.CN.
What is the InChIKey of N-ethyl-N-[2-[5-(2-fluoropropan-2-yl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]propan-1-amine;methanamine?
The InChIKey is COUFLWZHKCYKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40FN.CH5N/c1-6-18-26(7-2)19-22(24(5)16-9-8-10-17-24)20-12-11-13-21(15-14-20)23(3,4)25;1-2/h11-13,15,22H,6-10,14,16-19H2,1-5H3;2H2,1H3.
What are the key properties of N-ethyl-N-[2-[5-(2-fluoropropan-2-yl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]propan-1-amine;methanamine?
N-ethyl-N-[2-[5-(2-fluoropropan-2-yl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]propan-1-amine;methanamine has a molecular weight of 392.65 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[5-(2-fluoropropan-2-yl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]propan-1-amine;methanamine is sourced from PubChem (CID 143036996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).