N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-[3-[[(4-pyrrolidin-1-ylphenyl)methylamino]methyl]cyclohexyl]methanamine

C30H44N4 — CID 71560449

IUPACN-[(4-pyrrolidin-1-ylphenyl)methyl]-1-[3-[[(4-pyrrolidin-1-ylphenyl)methylamino]methyl]cyclohexyl]methanamine
SMILESc1cc(N2CCCC2)ccc1CNCC1CCCC(CNCc2ccc(N3CCCC3)cc2)C1
InChIInChI=1S/C30H44N4/c1-2-17-33(16-1)29-12-8-25(9-13-29)21-31-23-27-6-5-7-28(20-27)24-32-22-26-10-14-30(15-11-26)34-18-3-4-19-34/h8-15,27-28,31-32H,1-7,16-24H2
InChIKeyQZVYLAXEAXNSED-UHFFFAOYSA-N
MW460.71 g/mol
LogP5.57
Rot. Bonds10

About N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-[3-[[(4-pyrrolidin-1-ylphenyl)methylamino]methyl]cyclohexyl]methanamine

N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-[3-[[(4-pyrrolidin-1-ylphenyl)methylamino]methyl]cyclohexyl]methanamine (PubChem CID 71560449) has the molecular formula C30H44N4 and a molecular weight of 460.71 g/mol. Its IUPAC name is N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-[3-[[(4-pyrrolidin-1-ylphenyl)methylamino]methyl]cyclohexyl]methanamine.

Molecular Properties

Compound NameN-[(4-pyrrolidin-1-ylphenyl)methyl]-1-[3-[[(4-pyrrolidin-1-ylphenyl)methylamino]methyl]cyclohexyl]methanamine
PubChem CID71560449
Molecular FormulaC30H44N4
Molecular Weight460.71 g/mol
Exact Mass460.36
IUPAC NameN-[(4-pyrrolidin-1-ylphenyl)methyl]-1-[3-[[(4-pyrrolidin-1-ylphenyl)methylamino]methyl]cyclohexyl]methanamine
SMILESc1cc(N2CCCC2)ccc1CNCC1CCCC(CNCc2ccc(N3CCCC3)cc2)C1
InChIInChI=1S/C30H44N4/c1-2-17-33(16-1)29-12-8-25(9-13-29)21-31-23-27-6-5-7-28(20-27)24-32-22-26-10-14-30(15-11-26)34-18-3-4-19-34/h8-15,27-28,31-32H,1-7,16-24H2
InChIKeyQZVYLAXEAXNSED-UHFFFAOYSA-N
XLogP5.57
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.71
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[[(4-pyrrolidin-1-ylphenyl)methylamino]methyl]cyclohexan-1-ol
CID 103699820
1-(1-methylpyrrolidin-3-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]methanamine
CID 60855756
[3-[[[4-[[[3-(aminomethyl)cyclohexyl]methylamino]methyl]phenyl]methylamino]methyl]cyclohexyl]methanamine
CID 145151914
N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 22081058
3-[[(4-iodophenyl)methylamino]methyl]cyclohexan-1-ol
CID 106132031
3-[[(4-chlorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 103699808
2-cyclobutyl-N-[(4-morpholin-4-ylphenyl)methyl]ethanamine
CID 115690242
N-[(4-piperidin-1-ylphenyl)methyl]-1-[(6S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methanamine
CID 129472996
2-bromo-N-[(4-piperidin-1-ylphenyl)methyl]prop-2-en-1-amine
CID 115614908
2-methylsulfanyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 63001311
N-[(4-piperidin-1-ylphenyl)methyl]butan-1-amine
CID 29042784
4-[(4-pyrrolidin-1-ylphenyl)methylamino]butanamide
CID 60864122

Frequently Asked Questions

What is the IUPAC name of N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-[3-[[(4-pyrrolidin-1-ylphenyl)methylamino]methyl]cyclohexyl]methanamine?
The IUPAC name of N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-[3-[[(4-pyrrolidin-1-ylphenyl)methylamino]methyl]cyclohexyl]methanamine (CID 71560449) is N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-[3-[[(4-pyrrolidin-1-ylphenyl)methylamino]methyl]cyclohexyl]methanamine.
What is the SMILES notation for N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-[3-[[(4-pyrrolidin-1-ylphenyl)methylamino]methyl]cyclohexyl]methanamine?
The canonical SMILES for N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-[3-[[(4-pyrrolidin-1-ylphenyl)methylamino]methyl]cyclohexyl]methanamine is c1cc(N2CCCC2)ccc1CNCC1CCCC(CNCc2ccc(N3CCCC3)cc2)C1.
What is the InChIKey of N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-[3-[[(4-pyrrolidin-1-ylphenyl)methylamino]methyl]cyclohexyl]methanamine?
The InChIKey is QZVYLAXEAXNSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4/c1-2-17-33(16-1)29-12-8-25(9-13-29)21-31-23-27-6-5-7-28(20-27)24-32-22-26-10-14-30(15-11-26)34-18-3-4-19-34/h8-15,27-28,31-32H,1-7,16-24H2.
What are the key properties of N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-[3-[[(4-pyrrolidin-1-ylphenyl)methylamino]methyl]cyclohexyl]methanamine?
N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-[3-[[(4-pyrrolidin-1-ylphenyl)methylamino]methyl]cyclohexyl]methanamine has a molecular weight of 460.71 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-[3-[[(4-pyrrolidin-1-ylphenyl)methylamino]methyl]cyclohexyl]methanamine is sourced from PubChem (CID 71560449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).