N,N'-bis[3-[(2-phenylphenyl)methylamino]propyl]heptane-1,7-diamine

C39H52N4 — CID 10099664

IUPACN,N'-bis[3-[(2-phenylphenyl)methylamino]propyl]heptane-1,7-diamine
SMILESc1ccc(-c2ccccc2CNCCCNCCCCCCCNCCCNCc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C39H52N4/c1(2-14-26-40-28-16-30-42-32-36-22-10-12-24-38(36)34-18-6-4-7-19-34)3-15-27-41-29-17-31-43-33-37-23-11-13-25-39(37)35-20-8-5-9-21-35/h4-13,18-25,40-43H,1-3,14-17,26-33H2
InChIKeySMXBYDUXBBEQDB-UHFFFAOYSA-N
MW576.87 g/mol
LogP7.81
Rot. Bonds22

About N,N'-bis[3-[(2-phenylphenyl)methylamino]propyl]heptane-1,7-diamine

N,N'-bis[3-[(2-phenylphenyl)methylamino]propyl]heptane-1,7-diamine (PubChem CID 10099664) has the molecular formula C39H52N4 and a molecular weight of 576.87 g/mol. Its IUPAC name is N,N'-bis[3-[(2-phenylphenyl)methylamino]propyl]heptane-1,7-diamine.

Molecular Properties

Compound NameN,N'-bis[3-[(2-phenylphenyl)methylamino]propyl]heptane-1,7-diamine
PubChem CID10099664
Molecular FormulaC39H52N4
Molecular Weight576.87 g/mol
Exact Mass576.42
IUPAC NameN,N'-bis[3-[(2-phenylphenyl)methylamino]propyl]heptane-1,7-diamine
SMILESc1ccc(-c2ccccc2CNCCCNCCCCCCCNCCCNCc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C39H52N4/c1(2-14-26-40-28-16-30-42-32-36-22-10-12-24-38(36)34-18-6-4-7-19-34)3-15-27-41-29-17-31-43-33-37-23-11-13-25-39(37)35-20-8-5-9-21-35/h4-13,18-25,40-43H,1-3,14-17,26-33H2
InChIKeySMXBYDUXBBEQDB-UHFFFAOYSA-N
XLogP7.81
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.87
LogP ≤ 57.81
H-Bond Donors ≤ 54
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,N'-bis[3-[(2-phenylphenyl)methylamino]propyl]heptane-1,7-diamine?
The IUPAC name of N,N'-bis[3-[(2-phenylphenyl)methylamino]propyl]heptane-1,7-diamine (CID 10099664) is N,N'-bis[3-[(2-phenylphenyl)methylamino]propyl]heptane-1,7-diamine.
What is the SMILES notation for N,N'-bis[3-[(2-phenylphenyl)methylamino]propyl]heptane-1,7-diamine?
The canonical SMILES for N,N'-bis[3-[(2-phenylphenyl)methylamino]propyl]heptane-1,7-diamine is c1ccc(-c2ccccc2CNCCCNCCCCCCCNCCCNCc2ccccc2-c2ccccc2)cc1.
What is the InChIKey of N,N'-bis[3-[(2-phenylphenyl)methylamino]propyl]heptane-1,7-diamine?
The InChIKey is SMXBYDUXBBEQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N4/c1(2-14-26-40-28-16-30-42-32-36-22-10-12-24-38(36)34-18-6-4-7-19-34)3-15-27-41-29-17-31-43-33-37-23-11-13-25-39(37)35-20-8-5-9-21-35/h4-13,18-25,40-43H,1-3,14-17,26-33H2.
What are the key properties of N,N'-bis[3-[(2-phenylphenyl)methylamino]propyl]heptane-1,7-diamine?
N,N'-bis[3-[(2-phenylphenyl)methylamino]propyl]heptane-1,7-diamine has a molecular weight of 576.87 g/mol, XLogP of 7.81, 22 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[3-[(2-phenylphenyl)methylamino]propyl]heptane-1,7-diamine is sourced from PubChem (CID 10099664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).