[2-[[12,19-bis[2-(aminomethyl)phenoxy]-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]phenyl]methanamine

C45H45N3O6 — CID 132991767

IUPAC[2-[[12,19-bis[2-(aminomethyl)phenoxy]-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]phenyl]methanamine
SMILESCOc1cc2c(cc1Oc1ccccc1CN)Cc1cc(OC)c(Oc3ccccc3CN)cc1Cc1cc(OC)c(Oc3ccccc3CN)cc1C2
InChIInChI=1S/C45H45N3O6/c1-49-40-19-31-16-35-23-44(53-38-14-8-5-11-29(38)26-47)42(51-3)21-33(35)18-36-24-45(54-39-15-9-6-12-30(39)27-48)41(50-2)20-32(36)17-34(31)22-43(40)52-37-13-7-4-10-28(37)25-46/h4-15,19-24H,16-18,25-27,46-48H2,1-3H3
InChIKeyGVLFGSDMSLXRCK-UHFFFAOYSA-N
MW723.87 g/mol
LogP8.55
Rot. Bonds12

About [2-[[12,19-bis[2-(aminomethyl)phenoxy]-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]phenyl]methanamine

[2-[[12,19-bis[2-(aminomethyl)phenoxy]-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]phenyl]methanamine (PubChem CID 132991767) has the molecular formula C45H45N3O6 and a molecular weight of 723.87 g/mol. Its IUPAC name is [2-[[12,19-bis[2-(aminomethyl)phenoxy]-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]phenyl]methanamine.

Molecular Properties

Compound Name[2-[[12,19-bis[2-(aminomethyl)phenoxy]-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]phenyl]methanamine
PubChem CID132991767
Molecular FormulaC45H45N3O6
Molecular Weight723.87 g/mol
Exact Mass723.33
IUPAC Name[2-[[12,19-bis[2-(aminomethyl)phenoxy]-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]phenyl]methanamine
SMILESCOc1cc2c(cc1Oc1ccccc1CN)Cc1cc(OC)c(Oc3ccccc3CN)cc1Cc1cc(OC)c(Oc3ccccc3CN)cc1C2
InChIInChI=1S/C45H45N3O6/c1-49-40-19-31-16-35-23-44(53-38-14-8-5-11-29(38)26-47)42(51-3)21-33(35)18-36-24-45(54-39-15-9-6-12-30(39)27-48)41(50-2)20-32(36)17-34(31)22-43(40)52-37-13-7-4-10-28(37)25-46/h4-15,19-24H,16-18,25-27,46-48H2,1-3H3
InChIKeyGVLFGSDMSLXRCK-UHFFFAOYSA-N
XLogP8.55
TPSA133.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.87
LogP ≤ 58.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [2-[[12,19-bis[2-(aminomethyl)phenoxy]-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]phenyl]methanamine with MolForge

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Related Compounds

[2-(2-methoxyphenoxy)-4-methylphenyl]methanamine
CID 62306948
[2-(2,4-dimethylphenoxy)phenyl]methanamine
CID 19627395
(4-iodo-2-methoxyphenyl)methanamine
CID 91883504
[2-(2-propoxyphenoxy)phenyl]methanamine
CID 28601470
(2-methoxyphenyl)methanamine;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene
CID 174491309
[2-[3-(methoxymethyl)phenoxy]phenyl]methanamine
CID 63986542
5,12,19-trimethoxy-6,13,20-tri(pyren-1-yloxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
CID 102312197
[4-fluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]phenyl]methanamine
CID 64770076
(5-methoxynaphthalen-1-yl)methanamine
CID 59401298
(3-methoxynaphthalen-2-yl)methanamine
CID 82504350
[2-(3,5-dichlorophenoxy)phenyl]methanamine
CID 43622066
(2-naphthalen-2-yloxyphenyl)methanamine
CID 19627401

Frequently Asked Questions

What is the IUPAC name of [2-[[12,19-bis[2-(aminomethyl)phenoxy]-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]phenyl]methanamine?
The IUPAC name of [2-[[12,19-bis[2-(aminomethyl)phenoxy]-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]phenyl]methanamine (CID 132991767) is [2-[[12,19-bis[2-(aminomethyl)phenoxy]-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]phenyl]methanamine.
What is the SMILES notation for [2-[[12,19-bis[2-(aminomethyl)phenoxy]-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]phenyl]methanamine?
The canonical SMILES for [2-[[12,19-bis[2-(aminomethyl)phenoxy]-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]phenyl]methanamine is COc1cc2c(cc1Oc1ccccc1CN)Cc1cc(OC)c(Oc3ccccc3CN)cc1Cc1cc(OC)c(Oc3ccccc3CN)cc1C2.
What is the InChIKey of [2-[[12,19-bis[2-(aminomethyl)phenoxy]-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]phenyl]methanamine?
The InChIKey is GVLFGSDMSLXRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45N3O6/c1-49-40-19-31-16-35-23-44(53-38-14-8-5-11-29(38)26-47)42(51-3)21-33(35)18-36-24-45(54-39-15-9-6-12-30(39)27-48)41(50-2)20-32(36)17-34(31)22-43(40)52-37-13-7-4-10-28(37)25-46/h4-15,19-24H,16-18,25-27,46-48H2,1-3H3.
What are the key properties of [2-[[12,19-bis[2-(aminomethyl)phenoxy]-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]phenyl]methanamine?
[2-[[12,19-bis[2-(aminomethyl)phenoxy]-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]phenyl]methanamine has a molecular weight of 723.87 g/mol, XLogP of 8.55, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[12,19-bis[2-(aminomethyl)phenoxy]-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]phenyl]methanamine is sourced from PubChem (CID 132991767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).