N',N'-bis[2-(2-adamantylamino)ethyl]-N-benzylethane-1,2-diamine

C33H52N4 — CID 15664457

IUPACN',N'-bis[2-(2-adamantylamino)ethyl]-N-benzylethane-1,2-diamine
SMILESc1ccc(CNCCN(CCNC2C3CC4CC(C3)CC2C4)CCNC2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C33H52N4/c1-2-4-23(5-3-1)22-34-6-9-37(10-7-35-32-28-14-24-12-25(16-28)17-29(32)15-24)11-8-36-33-30-18-26-13-27(20-30)21-31(33)19-26/h1-5,24-36H,6-22H2
InChIKeyVACARVVDHUZUGR-UHFFFAOYSA-N
MW504.81 g/mol
LogP4.91
Rot. Bonds13

About N',N'-bis[2-(2-adamantylamino)ethyl]-N-benzylethane-1,2-diamine

N',N'-bis[2-(2-adamantylamino)ethyl]-N-benzylethane-1,2-diamine (PubChem CID 15664457) has the molecular formula C33H52N4 and a molecular weight of 504.81 g/mol. Its IUPAC name is N',N'-bis[2-(2-adamantylamino)ethyl]-N-benzylethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-bis[2-(2-adamantylamino)ethyl]-N-benzylethane-1,2-diamine
PubChem CID15664457
Molecular FormulaC33H52N4
Molecular Weight504.81 g/mol
Exact Mass504.42
IUPAC NameN',N'-bis[2-(2-adamantylamino)ethyl]-N-benzylethane-1,2-diamine
SMILESc1ccc(CNCCN(CCNC2C3CC4CC(C3)CC2C4)CCNC2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C33H52N4/c1-2-4-23(5-3-1)22-34-6-9-37(10-7-35-32-28-14-24-12-25(16-28)17-29(32)15-24)11-8-36-33-30-18-26-13-27(20-30)21-31(33)19-26/h1-5,24-36H,6-22H2
InChIKeyVACARVVDHUZUGR-UHFFFAOYSA-N
XLogP4.91
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.81
LogP ≤ 54.91
H-Bond Donors ≤ 53
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[2-(2-adamantylamino)ethyl]-N-benzylethane-1,2-diamine?
The IUPAC name of N',N'-bis[2-(2-adamantylamino)ethyl]-N-benzylethane-1,2-diamine (CID 15664457) is N',N'-bis[2-(2-adamantylamino)ethyl]-N-benzylethane-1,2-diamine.
What is the SMILES notation for N',N'-bis[2-(2-adamantylamino)ethyl]-N-benzylethane-1,2-diamine?
The canonical SMILES for N',N'-bis[2-(2-adamantylamino)ethyl]-N-benzylethane-1,2-diamine is c1ccc(CNCCN(CCNC2C3CC4CC(C3)CC2C4)CCNC2C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of N',N'-bis[2-(2-adamantylamino)ethyl]-N-benzylethane-1,2-diamine?
The InChIKey is VACARVVDHUZUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N4/c1-2-4-23(5-3-1)22-34-6-9-37(10-7-35-32-28-14-24-12-25(16-28)17-29(32)15-24)11-8-36-33-30-18-26-13-27(20-30)21-31(33)19-26/h1-5,24-36H,6-22H2.
What are the key properties of N',N'-bis[2-(2-adamantylamino)ethyl]-N-benzylethane-1,2-diamine?
N',N'-bis[2-(2-adamantylamino)ethyl]-N-benzylethane-1,2-diamine has a molecular weight of 504.81 g/mol, XLogP of 4.91, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-bis[2-(2-adamantylamino)ethyl]-N-benzylethane-1,2-diamine is sourced from PubChem (CID 15664457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).