N-[[1-(3-aminopropyl)piperidin-4-yl]methyl]-1,7-bis(5-tert-butyl-2-methylphenyl)heptan-1-amine

C38H63N3 — CID 70621847

IUPACN-[[1-(3-aminopropyl)piperidin-4-yl]methyl]-1,7-bis(5-tert-butyl-2-methylphenyl)heptan-1-amine
SMILESCc1ccc(C(C)(C)C)cc1CCCCCCC(NCC1CCN(CCCN)CC1)c1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C38H63N3/c1-29-16-18-33(37(3,4)5)26-32(29)14-11-9-10-12-15-36(35-27-34(38(6,7)8)19-17-30(35)2)40-28-31-20-24-41(25-21-31)23-13-22-39/h16-19,26-27,31,36,40H,9-15,20-25,28,39H2,1-8H3
InChIKeyNHRBUDAJRXEVNX-UHFFFAOYSA-N
MW561.94 g/mol
LogP8.78
Rot. Bonds14

About N-[[1-(3-aminopropyl)piperidin-4-yl]methyl]-1,7-bis(5-tert-butyl-2-methylphenyl)heptan-1-amine

N-[[1-(3-aminopropyl)piperidin-4-yl]methyl]-1,7-bis(5-tert-butyl-2-methylphenyl)heptan-1-amine (PubChem CID 70621847) has the molecular formula C38H63N3 and a molecular weight of 561.94 g/mol. Its IUPAC name is N-[[1-(3-aminopropyl)piperidin-4-yl]methyl]-1,7-bis(5-tert-butyl-2-methylphenyl)heptan-1-amine.

Molecular Properties

Compound NameN-[[1-(3-aminopropyl)piperidin-4-yl]methyl]-1,7-bis(5-tert-butyl-2-methylphenyl)heptan-1-amine
PubChem CID70621847
Molecular FormulaC38H63N3
Molecular Weight561.94 g/mol
Exact Mass561.50
IUPAC NameN-[[1-(3-aminopropyl)piperidin-4-yl]methyl]-1,7-bis(5-tert-butyl-2-methylphenyl)heptan-1-amine
SMILESCc1ccc(C(C)(C)C)cc1CCCCCCC(NCC1CCN(CCCN)CC1)c1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C38H63N3/c1-29-16-18-33(37(3,4)5)26-32(29)14-11-9-10-12-15-36(35-27-34(38(6,7)8)19-17-30(35)2)40-28-31-20-24-41(25-21-31)23-13-22-39/h16-19,26-27,31,36,40H,9-15,20-25,28,39H2,1-8H3
InChIKeyNHRBUDAJRXEVNX-UHFFFAOYSA-N
XLogP8.78
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.94
LogP ≤ 58.78
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]-1,7-bis(5-tert-butyl-2-methylphenyl)heptan-1-amine?
The IUPAC name of N-[[1-(3-aminopropyl)piperidin-4-yl]methyl]-1,7-bis(5-tert-butyl-2-methylphenyl)heptan-1-amine (CID 70621847) is N-[[1-(3-aminopropyl)piperidin-4-yl]methyl]-1,7-bis(5-tert-butyl-2-methylphenyl)heptan-1-amine.
What is the SMILES notation for N-[[1-(3-aminopropyl)piperidin-4-yl]methyl]-1,7-bis(5-tert-butyl-2-methylphenyl)heptan-1-amine?
The canonical SMILES for N-[[1-(3-aminopropyl)piperidin-4-yl]methyl]-1,7-bis(5-tert-butyl-2-methylphenyl)heptan-1-amine is Cc1ccc(C(C)(C)C)cc1CCCCCCC(NCC1CCN(CCCN)CC1)c1cc(C(C)(C)C)ccc1C.
What is the InChIKey of N-[[1-(3-aminopropyl)piperidin-4-yl]methyl]-1,7-bis(5-tert-butyl-2-methylphenyl)heptan-1-amine?
The InChIKey is NHRBUDAJRXEVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H63N3/c1-29-16-18-33(37(3,4)5)26-32(29)14-11-9-10-12-15-36(35-27-34(38(6,7)8)19-17-30(35)2)40-28-31-20-24-41(25-21-31)23-13-22-39/h16-19,26-27,31,36,40H,9-15,20-25,28,39H2,1-8H3.
What are the key properties of N-[[1-(3-aminopropyl)piperidin-4-yl]methyl]-1,7-bis(5-tert-butyl-2-methylphenyl)heptan-1-amine?
N-[[1-(3-aminopropyl)piperidin-4-yl]methyl]-1,7-bis(5-tert-butyl-2-methylphenyl)heptan-1-amine has a molecular weight of 561.94 g/mol, XLogP of 8.78, 14 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]-1,7-bis(5-tert-butyl-2-methylphenyl)heptan-1-amine is sourced from PubChem (CID 70621847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).