N-methyl-N-[[3-[3-[[methyl(pentyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]pentan-1-amine

C28H44N2O2 — CID 139955839

IUPACN-methyl-N-[[3-[3-[[methyl(pentyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]pentan-1-amine
SMILESCCCCCN(C)COCc1cccc(-c2cccc(COCN(C)CCCCC)c2)c1
InChIInChI=1S/C28H44N2O2/c1-5-7-9-17-29(3)23-31-21-25-13-11-15-27(19-25)28-16-12-14-26(20-28)22-32-24-30(4)18-10-8-6-2/h11-16,19-20H,5-10,17-18,21-24H2,1-4H3
InChIKeyYUFHHQRJGXNOGA-UHFFFAOYSA-N
MW440.67 g/mol
LogP6.55
Rot. Bonds17

About N-methyl-N-[[3-[3-[[methyl(pentyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]pentan-1-amine

N-methyl-N-[[3-[3-[[methyl(pentyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]pentan-1-amine (PubChem CID 139955839) has the molecular formula C28H44N2O2 and a molecular weight of 440.67 g/mol. Its IUPAC name is N-methyl-N-[[3-[3-[[methyl(pentyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]pentan-1-amine.

Molecular Properties

Compound NameN-methyl-N-[[3-[3-[[methyl(pentyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]pentan-1-amine
PubChem CID139955839
Molecular FormulaC28H44N2O2
Molecular Weight440.67 g/mol
Exact Mass440.34
IUPAC NameN-methyl-N-[[3-[3-[[methyl(pentyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]pentan-1-amine
SMILESCCCCCN(C)COCc1cccc(-c2cccc(COCN(C)CCCCC)c2)c1
InChIInChI=1S/C28H44N2O2/c1-5-7-9-17-29(3)23-31-21-25-13-11-15-27(19-25)28-16-12-14-26(20-28)22-32-24-30(4)18-10-8-6-2/h11-16,19-20H,5-10,17-18,21-24H2,1-4H3
InChIKeyYUFHHQRJGXNOGA-UHFFFAOYSA-N
XLogP6.55
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[3-[3-[[methyl(pentyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]pentan-1-amine?
The IUPAC name of N-methyl-N-[[3-[3-[[methyl(pentyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]pentan-1-amine (CID 139955839) is N-methyl-N-[[3-[3-[[methyl(pentyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]pentan-1-amine.
What is the SMILES notation for N-methyl-N-[[3-[3-[[methyl(pentyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]pentan-1-amine?
The canonical SMILES for N-methyl-N-[[3-[3-[[methyl(pentyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]pentan-1-amine is CCCCCN(C)COCc1cccc(-c2cccc(COCN(C)CCCCC)c2)c1.
What is the InChIKey of N-methyl-N-[[3-[3-[[methyl(pentyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]pentan-1-amine?
The InChIKey is YUFHHQRJGXNOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O2/c1-5-7-9-17-29(3)23-31-21-25-13-11-15-27(19-25)28-16-12-14-26(20-28)22-32-24-30(4)18-10-8-6-2/h11-16,19-20H,5-10,17-18,21-24H2,1-4H3.
What are the key properties of N-methyl-N-[[3-[3-[[methyl(pentyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]pentan-1-amine?
N-methyl-N-[[3-[3-[[methyl(pentyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]pentan-1-amine has a molecular weight of 440.67 g/mol, XLogP of 6.55, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[3-[3-[[methyl(pentyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]pentan-1-amine is sourced from PubChem (CID 139955839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).