N-[3-[[2-methyl-3-(5-methylcyclohexa-1,3-dien-1-yl)phenyl]methylamino]propyl]-N'-[3-[(2-methyl-3-phenylphenyl)methylamino]propyl]propane-1,3-diamine

C38H52N4 — CID 156869347

IUPACN-[3-[[2-methyl-3-(5-methylcyclohexa-1,3-dien-1-yl)phenyl]methylamino]propyl]-N'-[3-[(2-methyl-3-phenylphenyl)methylamino]propyl]propane-1,3-diamine
SMILESCc1c(CNCCCNCCCNCCCNCc2cccc(-c3ccccc3)c2C)cccc1C1=CC=CC(C)C1
InChIInChI=1S/C38H52N4/c1-30-13-7-16-34(27-30)38-20-9-18-36(32(38)3)29-42-26-12-24-40-22-10-21-39-23-11-25-41-28-35-17-8-19-37(31(35)2)33-14-5-4-6-15-33/h4-9,13-20,30,39-42H,10-12,21-29H2,1-3H3
InChIKeyVAKFAHQWPSAFCA-UHFFFAOYSA-N
MW564.86 g/mol
LogP7.18
Rot. Bonds18

About N-[3-[[2-methyl-3-(5-methylcyclohexa-1,3-dien-1-yl)phenyl]methylamino]propyl]-N'-[3-[(2-methyl-3-phenylphenyl)methylamino]propyl]propane-1,3-diamine

N-[3-[[2-methyl-3-(5-methylcyclohexa-1,3-dien-1-yl)phenyl]methylamino]propyl]-N'-[3-[(2-methyl-3-phenylphenyl)methylamino]propyl]propane-1,3-diamine (PubChem CID 156869347) has the molecular formula C38H52N4 and a molecular weight of 564.86 g/mol. Its IUPAC name is N-[3-[[2-methyl-3-(5-methylcyclohexa-1,3-dien-1-yl)phenyl]methylamino]propyl]-N'-[3-[(2-methyl-3-phenylphenyl)methylamino]propyl]propane-1,3-diamine.

Molecular Properties

Compound NameN-[3-[[2-methyl-3-(5-methylcyclohexa-1,3-dien-1-yl)phenyl]methylamino]propyl]-N'-[3-[(2-methyl-3-phenylphenyl)methylamino]propyl]propane-1,3-diamine
PubChem CID156869347
Molecular FormulaC38H52N4
Molecular Weight564.86 g/mol
Exact Mass564.42
IUPAC NameN-[3-[[2-methyl-3-(5-methylcyclohexa-1,3-dien-1-yl)phenyl]methylamino]propyl]-N'-[3-[(2-methyl-3-phenylphenyl)methylamino]propyl]propane-1,3-diamine
SMILESCc1c(CNCCCNCCCNCCCNCc2cccc(-c3ccccc3)c2C)cccc1C1=CC=CC(C)C1
InChIInChI=1S/C38H52N4/c1-30-13-7-16-34(27-30)38-20-9-18-36(32(38)3)29-42-26-12-24-40-22-10-21-39-23-11-25-41-28-35-17-8-19-37(31(35)2)33-14-5-4-6-15-33/h4-9,13-20,30,39-42H,10-12,21-29H2,1-3H3
InChIKeyVAKFAHQWPSAFCA-UHFFFAOYSA-N
XLogP7.18
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.86
LogP ≤ 57.18
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-[3-[[2-methyl-3-(5-methylcyclohexa-1,3-dien-1-yl)phenyl]methylamino]propyl]-N'-[3-[(2-methyl-3-phenylphenyl)methylamino]propyl]propane-1,3-diamine?
The IUPAC name of N-[3-[[2-methyl-3-(5-methylcyclohexa-1,3-dien-1-yl)phenyl]methylamino]propyl]-N'-[3-[(2-methyl-3-phenylphenyl)methylamino]propyl]propane-1,3-diamine (CID 156869347) is N-[3-[[2-methyl-3-(5-methylcyclohexa-1,3-dien-1-yl)phenyl]methylamino]propyl]-N'-[3-[(2-methyl-3-phenylphenyl)methylamino]propyl]propane-1,3-diamine.
What is the SMILES notation for N-[3-[[2-methyl-3-(5-methylcyclohexa-1,3-dien-1-yl)phenyl]methylamino]propyl]-N'-[3-[(2-methyl-3-phenylphenyl)methylamino]propyl]propane-1,3-diamine?
The canonical SMILES for N-[3-[[2-methyl-3-(5-methylcyclohexa-1,3-dien-1-yl)phenyl]methylamino]propyl]-N'-[3-[(2-methyl-3-phenylphenyl)methylamino]propyl]propane-1,3-diamine is Cc1c(CNCCCNCCCNCCCNCc2cccc(-c3ccccc3)c2C)cccc1C1=CC=CC(C)C1.
What is the InChIKey of N-[3-[[2-methyl-3-(5-methylcyclohexa-1,3-dien-1-yl)phenyl]methylamino]propyl]-N'-[3-[(2-methyl-3-phenylphenyl)methylamino]propyl]propane-1,3-diamine?
The InChIKey is VAKFAHQWPSAFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N4/c1-30-13-7-16-34(27-30)38-20-9-18-36(32(38)3)29-42-26-12-24-40-22-10-21-39-23-11-25-41-28-35-17-8-19-37(31(35)2)33-14-5-4-6-15-33/h4-9,13-20,30,39-42H,10-12,21-29H2,1-3H3.
What are the key properties of N-[3-[[2-methyl-3-(5-methylcyclohexa-1,3-dien-1-yl)phenyl]methylamino]propyl]-N'-[3-[(2-methyl-3-phenylphenyl)methylamino]propyl]propane-1,3-diamine?
N-[3-[[2-methyl-3-(5-methylcyclohexa-1,3-dien-1-yl)phenyl]methylamino]propyl]-N'-[3-[(2-methyl-3-phenylphenyl)methylamino]propyl]propane-1,3-diamine has a molecular weight of 564.86 g/mol, XLogP of 7.18, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-methyl-3-(5-methylcyclohexa-1,3-dien-1-yl)phenyl]methylamino]propyl]-N'-[3-[(2-methyl-3-phenylphenyl)methylamino]propyl]propane-1,3-diamine is sourced from PubChem (CID 156869347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).