N-[[1-(3-aminopropyl)piperidin-4-yl]methyl]-1,5-bis(2,4,6-trimethylphenyl)pentan-1-amine

C32H51N3 — CID 70621295

IUPACN-[[1-(3-aminopropyl)piperidin-4-yl]methyl]-1,5-bis(2,4,6-trimethylphenyl)pentan-1-amine
SMILESCc1cc(C)c(CCCCC(NCC2CCN(CCCN)CC2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C32H51N3/c1-23-18-25(3)30(26(4)19-23)10-7-8-11-31(32-27(5)20-24(2)21-28(32)6)34-22-29-12-16-35(17-13-29)15-9-14-33/h18-21,29,31,34H,7-17,22,33H2,1-6H3
InChIKeyFEHNKHBSAMUAAF-UHFFFAOYSA-N
MW477.78 g/mol
LogP6.64
Rot. Bonds12

About N-[[1-(3-aminopropyl)piperidin-4-yl]methyl]-1,5-bis(2,4,6-trimethylphenyl)pentan-1-amine

N-[[1-(3-aminopropyl)piperidin-4-yl]methyl]-1,5-bis(2,4,6-trimethylphenyl)pentan-1-amine (PubChem CID 70621295) has the molecular formula C32H51N3 and a molecular weight of 477.78 g/mol. Its IUPAC name is N-[[1-(3-aminopropyl)piperidin-4-yl]methyl]-1,5-bis(2,4,6-trimethylphenyl)pentan-1-amine.

Molecular Properties

Compound NameN-[[1-(3-aminopropyl)piperidin-4-yl]methyl]-1,5-bis(2,4,6-trimethylphenyl)pentan-1-amine
PubChem CID70621295
Molecular FormulaC32H51N3
Molecular Weight477.78 g/mol
Exact Mass477.41
IUPAC NameN-[[1-(3-aminopropyl)piperidin-4-yl]methyl]-1,5-bis(2,4,6-trimethylphenyl)pentan-1-amine
SMILESCc1cc(C)c(CCCCC(NCC2CCN(CCCN)CC2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C32H51N3/c1-23-18-25(3)30(26(4)19-23)10-7-8-11-31(32-27(5)20-24(2)21-28(32)6)34-22-29-12-16-35(17-13-29)15-9-14-33/h18-21,29,31,34H,7-17,22,33H2,1-6H3
InChIKeyFEHNKHBSAMUAAF-UHFFFAOYSA-N
XLogP6.64
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.78
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[1-(3-aminopropyl)piperidin-4-yl]methyl]-1,5-bis(2,4,6-trimethylphenyl)pentan-1-amine?
The IUPAC name of N-[[1-(3-aminopropyl)piperidin-4-yl]methyl]-1,5-bis(2,4,6-trimethylphenyl)pentan-1-amine (CID 70621295) is N-[[1-(3-aminopropyl)piperidin-4-yl]methyl]-1,5-bis(2,4,6-trimethylphenyl)pentan-1-amine.
What is the SMILES notation for N-[[1-(3-aminopropyl)piperidin-4-yl]methyl]-1,5-bis(2,4,6-trimethylphenyl)pentan-1-amine?
The canonical SMILES for N-[[1-(3-aminopropyl)piperidin-4-yl]methyl]-1,5-bis(2,4,6-trimethylphenyl)pentan-1-amine is Cc1cc(C)c(CCCCC(NCC2CCN(CCCN)CC2)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of N-[[1-(3-aminopropyl)piperidin-4-yl]methyl]-1,5-bis(2,4,6-trimethylphenyl)pentan-1-amine?
The InChIKey is FEHNKHBSAMUAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51N3/c1-23-18-25(3)30(26(4)19-23)10-7-8-11-31(32-27(5)20-24(2)21-28(32)6)34-22-29-12-16-35(17-13-29)15-9-14-33/h18-21,29,31,34H,7-17,22,33H2,1-6H3.
What are the key properties of N-[[1-(3-aminopropyl)piperidin-4-yl]methyl]-1,5-bis(2,4,6-trimethylphenyl)pentan-1-amine?
N-[[1-(3-aminopropyl)piperidin-4-yl]methyl]-1,5-bis(2,4,6-trimethylphenyl)pentan-1-amine has a molecular weight of 477.78 g/mol, XLogP of 6.64, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-aminopropyl)piperidin-4-yl]methyl]-1,5-bis(2,4,6-trimethylphenyl)pentan-1-amine is sourced from PubChem (CID 70621295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).