N-[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methyl]-1-[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methanamine

C42H50N4O4 — CID 101451223

IUPACN-[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methyl]-1-[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methanamine
SMILESCOc1cc(CNCc2ccc(CNCc3ccc(CNCc4ccc(CNCc5cc(OC)cc(OC)c5)cc4)cc3)cc2)cc(OC)c1
InChIInChI=1S/C42H50N4O4/c1-47-39-17-37(18-40(21-39)48-2)29-45-27-35-13-9-33(10-14-35)25-43-23-31-5-7-32(8-6-31)24-44-26-34-11-15-36(16-12-34)28-46-30-38-19-41(49-3)22-42(20-38)50-4/h5-22,43-46H,23-30H2,1-4H3
InChIKeyQLWDPRGIMWIEKD-UHFFFAOYSA-N
MW674.89 g/mol
LogP6.88
Rot. Bonds20

About N-[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methyl]-1-[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methanamine

N-[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methyl]-1-[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methanamine (PubChem CID 101451223) has the molecular formula C42H50N4O4 and a molecular weight of 674.89 g/mol. Its IUPAC name is N-[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methyl]-1-[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methanamine.

Molecular Properties

Compound NameN-[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methyl]-1-[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methanamine
PubChem CID101451223
Molecular FormulaC42H50N4O4
Molecular Weight674.89 g/mol
Exact Mass674.38
IUPAC NameN-[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methyl]-1-[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methanamine
SMILESCOc1cc(CNCc2ccc(CNCc3ccc(CNCc4ccc(CNCc5cc(OC)cc(OC)c5)cc4)cc3)cc2)cc(OC)c1
InChIInChI=1S/C42H50N4O4/c1-47-39-17-37(18-40(21-39)48-2)29-45-27-35-13-9-33(10-14-35)25-43-23-31-5-7-32(8-6-31)24-44-26-34-11-15-36(16-12-34)28-46-30-38-19-41(49-3)22-42(20-38)50-4/h5-22,43-46H,23-30H2,1-4H3
InChIKeyQLWDPRGIMWIEKD-UHFFFAOYSA-N
XLogP6.88
TPSA85.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.89
LogP ≤ 56.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methyl]-1-[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methanamine with MolForge

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Related Compounds

1-[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]-N-[[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methyl]methanamine
CID 101451224
1-[4-[[[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methylamino]methyl]phenyl]-N-[[4-[[[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methylamino]methyl]phenyl]methyl]methanamine
CID 101451225
N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 775262
N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)methanamine
CID 738585
1-(3,4-difluorophenyl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine
CID 792126
1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]methanamine;dihydrochloride
CID 67859421
N-[(3,5-dimethoxyphenyl)methyl]-1-[4-(morpholin-4-ylmethyl)phenyl]methanamine
CID 78809930
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine
CID 775446
1-(2,4-dimethoxyphenyl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine;hydrochloride
CID 47020695
N-(anthracen-9-ylmethyl)-1-(3,5-dimethoxyphenyl)methanamine
CID 46221872
N-[(2,6-dibromo-4-methoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine;ethane
CID 142156026
N-[(3,5-dichloro-4-methoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 29224259

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methyl]-1-[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methanamine?
The IUPAC name of N-[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methyl]-1-[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methanamine (CID 101451223) is N-[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methyl]-1-[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methanamine.
What is the SMILES notation for N-[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methyl]-1-[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methanamine?
The canonical SMILES for N-[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methyl]-1-[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methanamine is COc1cc(CNCc2ccc(CNCc3ccc(CNCc4ccc(CNCc5cc(OC)cc(OC)c5)cc4)cc3)cc2)cc(OC)c1.
What is the InChIKey of N-[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methyl]-1-[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methanamine?
The InChIKey is QLWDPRGIMWIEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N4O4/c1-47-39-17-37(18-40(21-39)48-2)29-45-27-35-13-9-33(10-14-35)25-43-23-31-5-7-32(8-6-31)24-44-26-34-11-15-36(16-12-34)28-46-30-38-19-41(49-3)22-42(20-38)50-4/h5-22,43-46H,23-30H2,1-4H3.
What are the key properties of N-[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methyl]-1-[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methanamine?
N-[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methyl]-1-[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methanamine has a molecular weight of 674.89 g/mol, XLogP of 6.88, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methyl]-1-[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methanamine is sourced from PubChem (CID 101451223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).