N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]butane-1,4-diamine

C34H40N2O4 — CID 57403137

IUPACN,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]butane-1,4-diamine
SMILESCOc1cc(CNCCCCNCc2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1
InChIInChI=1S/C34H40N2O4/c1-37-33-21-29(15-17-31(33)39-25-27-11-5-3-6-12-27)23-35-19-9-10-20-36-24-30-16-18-32(34(22-30)38-2)40-26-28-13-7-4-8-14-28/h3-8,11-18,21-22,35-36H,9-10,19-20,23-26H2,1-2H3
InChIKeyZGDOQIIDWYIVGP-UHFFFAOYSA-N
MW540.70 g/mol
LogP6.52
Rot. Bonds17

About N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]butane-1,4-diamine

N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]butane-1,4-diamine (PubChem CID 57403137) has the molecular formula C34H40N2O4 and a molecular weight of 540.70 g/mol. Its IUPAC name is N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]butane-1,4-diamine
PubChem CID57403137
Molecular FormulaC34H40N2O4
Molecular Weight540.70 g/mol
Exact Mass540.30
IUPAC NameN,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]butane-1,4-diamine
SMILESCOc1cc(CNCCCCNCc2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1
InChIInChI=1S/C34H40N2O4/c1-37-33-21-29(15-17-31(33)39-25-27-11-5-3-6-12-27)23-35-19-9-10-20-36-24-30-16-18-32(34(22-30)38-2)40-26-28-13-7-4-8-14-28/h3-8,11-18,21-22,35-36H,9-10,19-20,23-26H2,1-2H3
InChIKeyZGDOQIIDWYIVGP-UHFFFAOYSA-N
XLogP6.52
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 4718175
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-phenylethanamine
CID 4719341
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine
CID 4715731
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289851
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 4719473
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine;hydrochloride
CID 17293936
N-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]octan-1-amine
CID 4722820
3,4-dimethoxy-N-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]ethyl]benzamide
CID 4309421
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(3-methoxy-4-phenylmethoxyphenyl)methanamine
CID 54855533
N-[(4-butoxy-3-methoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 54804537
5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]pentan-1-ol;hydrochloride
CID 17211553
N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]heptan-1-amine;hydrochloride
CID 17333184

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]butane-1,4-diamine?
The IUPAC name of N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]butane-1,4-diamine (CID 57403137) is N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]butane-1,4-diamine.
What is the SMILES notation for N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]butane-1,4-diamine?
The canonical SMILES for N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]butane-1,4-diamine is COc1cc(CNCCCCNCc2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1.
What is the InChIKey of N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]butane-1,4-diamine?
The InChIKey is ZGDOQIIDWYIVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O4/c1-37-33-21-29(15-17-31(33)39-25-27-11-5-3-6-12-27)23-35-19-9-10-20-36-24-30-16-18-32(34(22-30)38-2)40-26-28-13-7-4-8-14-28/h3-8,11-18,21-22,35-36H,9-10,19-20,23-26H2,1-2H3.
What are the key properties of N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]butane-1,4-diamine?
N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]butane-1,4-diamine has a molecular weight of 540.70 g/mol, XLogP of 6.52, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]butane-1,4-diamine is sourced from PubChem (CID 57403137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).