N'-[[4-[(1-adamantylamino)methyl]phenyl]methyl]hexane-1,6-diamine

C24H39N3 — CID 102523587

IUPACN'-[[4-[(1-adamantylamino)methyl]phenyl]methyl]hexane-1,6-diamine
SMILESNCCCCCCNCc1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C24H39N3/c25-9-3-1-2-4-10-26-17-19-5-7-20(8-6-19)18-27-24-14-21-11-22(15-24)13-23(12-21)16-24/h5-8,21-23,26-27H,1-4,9-18,25H2
InChIKeyWVQFAMZDZYLRGB-UHFFFAOYSA-N
MW369.60 g/mol
LogP4.35
Rot. Bonds11

About N'-[[4-[(1-adamantylamino)methyl]phenyl]methyl]hexane-1,6-diamine

N'-[[4-[(1-adamantylamino)methyl]phenyl]methyl]hexane-1,6-diamine (PubChem CID 102523587) has the molecular formula C24H39N3 and a molecular weight of 369.60 g/mol. Its IUPAC name is N'-[[4-[(1-adamantylamino)methyl]phenyl]methyl]hexane-1,6-diamine.

Molecular Properties

Compound NameN'-[[4-[(1-adamantylamino)methyl]phenyl]methyl]hexane-1,6-diamine
PubChem CID102523587
Molecular FormulaC24H39N3
Molecular Weight369.60 g/mol
Exact Mass369.31
IUPAC NameN'-[[4-[(1-adamantylamino)methyl]phenyl]methyl]hexane-1,6-diamine
SMILESNCCCCCCNCc1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C24H39N3/c25-9-3-1-2-4-10-26-17-19-5-7-20(8-6-19)18-27-24-14-21-11-22(15-24)13-23(12-21)16-24/h5-8,21-23,26-27H,1-4,9-18,25H2
InChIKeyWVQFAMZDZYLRGB-UHFFFAOYSA-N
XLogP4.35
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.60
LogP ≤ 54.35
H-Bond Donors ≤ 53
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'-[[4-[(1-adamantylamino)methyl]phenyl]methyl]hexane-1,6-diamine?
The IUPAC name of N'-[[4-[(1-adamantylamino)methyl]phenyl]methyl]hexane-1,6-diamine (CID 102523587) is N'-[[4-[(1-adamantylamino)methyl]phenyl]methyl]hexane-1,6-diamine.
What is the SMILES notation for N'-[[4-[(1-adamantylamino)methyl]phenyl]methyl]hexane-1,6-diamine?
The canonical SMILES for N'-[[4-[(1-adamantylamino)methyl]phenyl]methyl]hexane-1,6-diamine is NCCCCCCNCc1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N'-[[4-[(1-adamantylamino)methyl]phenyl]methyl]hexane-1,6-diamine?
The InChIKey is WVQFAMZDZYLRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3/c25-9-3-1-2-4-10-26-17-19-5-7-20(8-6-19)18-27-24-14-21-11-22(15-24)13-23(12-21)16-24/h5-8,21-23,26-27H,1-4,9-18,25H2.
What are the key properties of N'-[[4-[(1-adamantylamino)methyl]phenyl]methyl]hexane-1,6-diamine?
N'-[[4-[(1-adamantylamino)methyl]phenyl]methyl]hexane-1,6-diamine has a molecular weight of 369.60 g/mol, XLogP of 4.35, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[(1-adamantylamino)methyl]phenyl]methyl]hexane-1,6-diamine is sourced from PubChem (CID 102523587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).