N-[[6-[(benzylamino)methyl]-5-dodecoxy-2-pyridinyl]methyl]-1-phenylmethanamine

C33H47N3O — CID 101333072

IUPACN-[[6-[(benzylamino)methyl]-5-dodecoxy-2-pyridinyl]methyl]-1-phenylmethanamine
SMILESCCCCCCCCCCCCOc1ccc(CNCc2ccccc2)nc1CNCc1ccccc1
InChIInChI=1S/C33H47N3O/c1-2-3-4-5-6-7-8-9-10-17-24-37-33-23-22-31(27-34-25-29-18-13-11-14-19-29)36-32(33)28-35-26-30-20-15-12-16-21-30/h11-16,18-23,34-35H,2-10,17,24-28H2,1H3
InChIKeyWLUJAVAKGQTJII-UHFFFAOYSA-N
MW501.76 g/mol
LogP7.96
Rot. Bonds20

About N-[[6-[(benzylamino)methyl]-5-dodecoxy-2-pyridinyl]methyl]-1-phenylmethanamine

N-[[6-[(benzylamino)methyl]-5-dodecoxy-2-pyridinyl]methyl]-1-phenylmethanamine (PubChem CID 101333072) has the molecular formula C33H47N3O and a molecular weight of 501.76 g/mol. Its IUPAC name is N-[[6-[(benzylamino)methyl]-5-dodecoxy-2-pyridinyl]methyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-[[6-[(benzylamino)methyl]-5-dodecoxy-2-pyridinyl]methyl]-1-phenylmethanamine
PubChem CID101333072
Molecular FormulaC33H47N3O
Molecular Weight501.76 g/mol
Exact Mass501.37
IUPAC NameN-[[6-[(benzylamino)methyl]-5-dodecoxy-2-pyridinyl]methyl]-1-phenylmethanamine
SMILESCCCCCCCCCCCCOc1ccc(CNCc2ccccc2)nc1CNCc1ccccc1
InChIInChI=1S/C33H47N3O/c1-2-3-4-5-6-7-8-9-10-17-24-37-33-23-22-31(27-34-25-29-18-13-11-14-19-29)36-32(33)28-35-26-30-20-15-12-16-21-30/h11-16,18-23,34-35H,2-10,17,24-28H2,1H3
InChIKeyWLUJAVAKGQTJII-UHFFFAOYSA-N
XLogP7.96
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.76
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[(benzylamino)methyl]-5-dodecoxy-2-pyridinyl]methyl]-1-phenylmethanamine?
The IUPAC name of N-[[6-[(benzylamino)methyl]-5-dodecoxy-2-pyridinyl]methyl]-1-phenylmethanamine (CID 101333072) is N-[[6-[(benzylamino)methyl]-5-dodecoxy-2-pyridinyl]methyl]-1-phenylmethanamine.
What is the SMILES notation for N-[[6-[(benzylamino)methyl]-5-dodecoxy-2-pyridinyl]methyl]-1-phenylmethanamine?
The canonical SMILES for N-[[6-[(benzylamino)methyl]-5-dodecoxy-2-pyridinyl]methyl]-1-phenylmethanamine is CCCCCCCCCCCCOc1ccc(CNCc2ccccc2)nc1CNCc1ccccc1.
What is the InChIKey of N-[[6-[(benzylamino)methyl]-5-dodecoxy-2-pyridinyl]methyl]-1-phenylmethanamine?
The InChIKey is WLUJAVAKGQTJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O/c1-2-3-4-5-6-7-8-9-10-17-24-37-33-23-22-31(27-34-25-29-18-13-11-14-19-29)36-32(33)28-35-26-30-20-15-12-16-21-30/h11-16,18-23,34-35H,2-10,17,24-28H2,1H3.
What are the key properties of N-[[6-[(benzylamino)methyl]-5-dodecoxy-2-pyridinyl]methyl]-1-phenylmethanamine?
N-[[6-[(benzylamino)methyl]-5-dodecoxy-2-pyridinyl]methyl]-1-phenylmethanamine has a molecular weight of 501.76 g/mol, XLogP of 7.96, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[(benzylamino)methyl]-5-dodecoxy-2-pyridinyl]methyl]-1-phenylmethanamine is sourced from PubChem (CID 101333072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).