N-[[2-[bis[4-(methoxymethoxy)phenyl]methyl]phenyl]methyl]cyclooctanamine

C32H41NO4 — CID 19938097

IUPACN-[[2-[bis[4-(methoxymethoxy)phenyl]methyl]phenyl]methyl]cyclooctanamine
SMILESCOCOc1ccc(C(c2ccc(OCOC)cc2)c2ccccc2CNC2CCCCCCC2)cc1
InChIInChI=1S/C32H41NO4/c1-34-23-36-29-18-14-25(15-19-29)32(26-16-20-30(21-17-26)37-24-35-2)31-13-9-8-10-27(31)22-33-28-11-6-4-3-5-7-12-28/h8-10,13-21,28,32-33H,3-7,11-12,22-24H2,1-2H3
InChIKeyCDPOQYCNFXSSPO-UHFFFAOYSA-N
MW503.68 g/mol
LogP7.03
Rot. Bonds12

About N-[[2-[bis[4-(methoxymethoxy)phenyl]methyl]phenyl]methyl]cyclooctanamine

N-[[2-[bis[4-(methoxymethoxy)phenyl]methyl]phenyl]methyl]cyclooctanamine (PubChem CID 19938097) has the molecular formula C32H41NO4 and a molecular weight of 503.68 g/mol. Its IUPAC name is N-[[2-[bis[4-(methoxymethoxy)phenyl]methyl]phenyl]methyl]cyclooctanamine.

Molecular Properties

Compound NameN-[[2-[bis[4-(methoxymethoxy)phenyl]methyl]phenyl]methyl]cyclooctanamine
PubChem CID19938097
Molecular FormulaC32H41NO4
Molecular Weight503.68 g/mol
Exact Mass503.30
IUPAC NameN-[[2-[bis[4-(methoxymethoxy)phenyl]methyl]phenyl]methyl]cyclooctanamine
SMILESCOCOc1ccc(C(c2ccc(OCOC)cc2)c2ccccc2CNC2CCCCCCC2)cc1
InChIInChI=1S/C32H41NO4/c1-34-23-36-29-18-14-25(15-19-29)32(26-16-20-30(21-17-26)37-24-35-2)31-13-9-8-10-27(31)22-33-28-11-6-4-3-5-7-12-28/h8-10,13-21,28,32-33H,3-7,11-12,22-24H2,1-2H3
InChIKeyCDPOQYCNFXSSPO-UHFFFAOYSA-N
XLogP7.03
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.68
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[bis[4-(methoxymethoxy)phenyl]methyl]phenyl]methyl]cyclooctanamine?
The IUPAC name of N-[[2-[bis[4-(methoxymethoxy)phenyl]methyl]phenyl]methyl]cyclooctanamine (CID 19938097) is N-[[2-[bis[4-(methoxymethoxy)phenyl]methyl]phenyl]methyl]cyclooctanamine.
What is the SMILES notation for N-[[2-[bis[4-(methoxymethoxy)phenyl]methyl]phenyl]methyl]cyclooctanamine?
The canonical SMILES for N-[[2-[bis[4-(methoxymethoxy)phenyl]methyl]phenyl]methyl]cyclooctanamine is COCOc1ccc(C(c2ccc(OCOC)cc2)c2ccccc2CNC2CCCCCCC2)cc1.
What is the InChIKey of N-[[2-[bis[4-(methoxymethoxy)phenyl]methyl]phenyl]methyl]cyclooctanamine?
The InChIKey is CDPOQYCNFXSSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41NO4/c1-34-23-36-29-18-14-25(15-19-29)32(26-16-20-30(21-17-26)37-24-35-2)31-13-9-8-10-27(31)22-33-28-11-6-4-3-5-7-12-28/h8-10,13-21,28,32-33H,3-7,11-12,22-24H2,1-2H3.
What are the key properties of N-[[2-[bis[4-(methoxymethoxy)phenyl]methyl]phenyl]methyl]cyclooctanamine?
N-[[2-[bis[4-(methoxymethoxy)phenyl]methyl]phenyl]methyl]cyclooctanamine has a molecular weight of 503.68 g/mol, XLogP of 7.03, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[bis[4-(methoxymethoxy)phenyl]methyl]phenyl]methyl]cyclooctanamine is sourced from PubChem (CID 19938097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).