N'-(3,5-dimethoxyphenyl)-N-[(6E)-6-fluoro-5,8,9,10-tetrahydrobenzo[8]annulen-5-yl]ethane-1,2-diamine

C22H27FN2O2 — CID 167816816

IUPACN'-(3,5-dimethoxyphenyl)-N-[(6E)-6-fluoro-5,8,9,10-tetrahydrobenzo[8]annulen-5-yl]ethane-1,2-diamine
SMILESCOc1cc(NCCNC2/C(F)=C\CCCc3ccccc32)cc(OC)c1
InChIInChI=1S/C22H27FN2O2/c1-26-18-13-17(14-19(15-18)27-2)24-11-12-25-22-20-9-5-3-7-16(20)8-4-6-10-21(22)23/h3,5,7,9-10,13-15,22,24-25H,4,6,8,11-12H2,1-2H3/b21-10+
InChIKeyRQXVMCLTGIINAX-UFFVCSGVSA-N
MW370.47 g/mol
LogP4.64
Rot. Bonds7

About N'-(3,5-dimethoxyphenyl)-N-[(6E)-6-fluoro-5,8,9,10-tetrahydrobenzo[8]annulen-5-yl]ethane-1,2-diamine

N'-(3,5-dimethoxyphenyl)-N-[(6E)-6-fluoro-5,8,9,10-tetrahydrobenzo[8]annulen-5-yl]ethane-1,2-diamine (PubChem CID 167816816) has the molecular formula C22H27FN2O2 and a molecular weight of 370.47 g/mol. Its IUPAC name is N'-(3,5-dimethoxyphenyl)-N-[(6E)-6-fluoro-5,8,9,10-tetrahydrobenzo[8]annulen-5-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3,5-dimethoxyphenyl)-N-[(6E)-6-fluoro-5,8,9,10-tetrahydrobenzo[8]annulen-5-yl]ethane-1,2-diamine
PubChem CID167816816
Molecular FormulaC22H27FN2O2
Molecular Weight370.47 g/mol
Exact Mass370.21
IUPAC NameN'-(3,5-dimethoxyphenyl)-N-[(6E)-6-fluoro-5,8,9,10-tetrahydrobenzo[8]annulen-5-yl]ethane-1,2-diamine
SMILESCOc1cc(NCCNC2/C(F)=C\CCCc3ccccc32)cc(OC)c1
InChIInChI=1S/C22H27FN2O2/c1-26-18-13-17(14-19(15-18)27-2)24-11-12-25-22-20-9-5-3-7-16(20)8-4-6-10-21(22)23/h3,5,7,9-10,13-15,22,24-25H,4,6,8,11-12H2,1-2H3/b21-10+
InChIKeyRQXVMCLTGIINAX-UFFVCSGVSA-N
XLogP4.64
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N'-(3,5-dimethoxyphenyl)-N-[(6E)-6-fluoro-5,8,9,10-tetrahydrobenzo[8]annulen-5-yl]ethane-1,2-diamine?
The IUPAC name of N'-(3,5-dimethoxyphenyl)-N-[(6E)-6-fluoro-5,8,9,10-tetrahydrobenzo[8]annulen-5-yl]ethane-1,2-diamine (CID 167816816) is N'-(3,5-dimethoxyphenyl)-N-[(6E)-6-fluoro-5,8,9,10-tetrahydrobenzo[8]annulen-5-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-(3,5-dimethoxyphenyl)-N-[(6E)-6-fluoro-5,8,9,10-tetrahydrobenzo[8]annulen-5-yl]ethane-1,2-diamine?
The canonical SMILES for N'-(3,5-dimethoxyphenyl)-N-[(6E)-6-fluoro-5,8,9,10-tetrahydrobenzo[8]annulen-5-yl]ethane-1,2-diamine is COc1cc(NCCNC2/C(F)=C\CCCc3ccccc32)cc(OC)c1.
What is the InChIKey of N'-(3,5-dimethoxyphenyl)-N-[(6E)-6-fluoro-5,8,9,10-tetrahydrobenzo[8]annulen-5-yl]ethane-1,2-diamine?
The InChIKey is RQXVMCLTGIINAX-UFFVCSGVSA-N. The full InChI is InChI=1S/C22H27FN2O2/c1-26-18-13-17(14-19(15-18)27-2)24-11-12-25-22-20-9-5-3-7-16(20)8-4-6-10-21(22)23/h3,5,7,9-10,13-15,22,24-25H,4,6,8,11-12H2,1-2H3/b21-10+.
What are the key properties of N'-(3,5-dimethoxyphenyl)-N-[(6E)-6-fluoro-5,8,9,10-tetrahydrobenzo[8]annulen-5-yl]ethane-1,2-diamine?
N'-(3,5-dimethoxyphenyl)-N-[(6E)-6-fluoro-5,8,9,10-tetrahydrobenzo[8]annulen-5-yl]ethane-1,2-diamine has a molecular weight of 370.47 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-dimethoxyphenyl)-N-[(6E)-6-fluoro-5,8,9,10-tetrahydrobenzo[8]annulen-5-yl]ethane-1,2-diamine is sourced from PubChem (CID 167816816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).