N-(cyclohex-3-en-1-ylmethyl)-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-methylethanamine

C27H35F2NO — CID 23502671

IUPACN-(cyclohex-3-en-1-ylmethyl)-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-methylethanamine
SMILESCc1cccc(C)c1C(CN(C)CC1CC=CCC1)OCCCc1c(F)cccc1F
InChIInChI=1S/C27H35F2NO/c1-20-10-7-11-21(2)27(20)26(19-30(3)18-22-12-5-4-6-13-22)31-17-9-14-23-24(28)15-8-16-25(23)29/h4-5,7-8,10-11,15-16,22,26H,6,9,12-14,17-19H2,1-3H3
InChIKeyQCQSRFFBEPGESS-UHFFFAOYSA-N
MW427.58 g/mol
LogP6.56
Rot. Bonds10

About N-(cyclohex-3-en-1-ylmethyl)-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-methylethanamine

N-(cyclohex-3-en-1-ylmethyl)-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-methylethanamine (PubChem CID 23502671) has the molecular formula C27H35F2NO and a molecular weight of 427.58 g/mol. Its IUPAC name is N-(cyclohex-3-en-1-ylmethyl)-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-methylethanamine.

Molecular Properties

Compound NameN-(cyclohex-3-en-1-ylmethyl)-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-methylethanamine
PubChem CID23502671
Molecular FormulaC27H35F2NO
Molecular Weight427.58 g/mol
Exact Mass427.27
IUPAC NameN-(cyclohex-3-en-1-ylmethyl)-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-methylethanamine
SMILESCc1cccc(C)c1C(CN(C)CC1CC=CCC1)OCCCc1c(F)cccc1F
InChIInChI=1S/C27H35F2NO/c1-20-10-7-11-21(2)27(20)26(19-30(3)18-22-12-5-4-6-13-22)31-17-9-14-23-24(28)15-8-16-25(23)29/h4-5,7-8,10-11,15-16,22,26H,6,9,12-14,17-19H2,1-3H3
InChIKeyQCQSRFFBEPGESS-UHFFFAOYSA-N
XLogP6.56
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.58
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohex-3-en-1-ylmethyl)-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-methylethanamine?
The IUPAC name of N-(cyclohex-3-en-1-ylmethyl)-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-methylethanamine (CID 23502671) is N-(cyclohex-3-en-1-ylmethyl)-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-methylethanamine.
What is the SMILES notation for N-(cyclohex-3-en-1-ylmethyl)-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-methylethanamine?
The canonical SMILES for N-(cyclohex-3-en-1-ylmethyl)-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-methylethanamine is Cc1cccc(C)c1C(CN(C)CC1CC=CCC1)OCCCc1c(F)cccc1F.
What is the InChIKey of N-(cyclohex-3-en-1-ylmethyl)-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-methylethanamine?
The InChIKey is QCQSRFFBEPGESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2NO/c1-20-10-7-11-21(2)27(20)26(19-30(3)18-22-12-5-4-6-13-22)31-17-9-14-23-24(28)15-8-16-25(23)29/h4-5,7-8,10-11,15-16,22,26H,6,9,12-14,17-19H2,1-3H3.
What are the key properties of N-(cyclohex-3-en-1-ylmethyl)-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-methylethanamine?
N-(cyclohex-3-en-1-ylmethyl)-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-methylethanamine has a molecular weight of 427.58 g/mol, XLogP of 6.56, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohex-3-en-1-ylmethyl)-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-methylethanamine is sourced from PubChem (CID 23502671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).