N-(2-adamantyl)-N'-phenylethane-1,2-diamine

C18H26N2 — CID 6480553

IUPACN-(2-adamantyl)-N'-phenylethane-1,2-diamine
SMILESc1ccc(NCCNC2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C18H26N2/c1-2-4-17(5-3-1)19-6-7-20-18-15-9-13-8-14(11-15)12-16(18)10-13/h1-5,13-16,18-20H,6-12H2
InChIKeyYOYUPJIKXSORJK-UHFFFAOYSA-N
MW270.42 g/mol
LogP3.51
Rot. Bonds5

About N-(2-adamantyl)-N'-phenylethane-1,2-diamine

N-(2-adamantyl)-N'-phenylethane-1,2-diamine (PubChem CID 6480553) has the molecular formula C18H26N2 and a molecular weight of 270.42 g/mol. Its IUPAC name is N-(2-adamantyl)-N'-phenylethane-1,2-diamine.

Molecular Properties

Compound NameN-(2-adamantyl)-N'-phenylethane-1,2-diamine
PubChem CID6480553
Molecular FormulaC18H26N2
Molecular Weight270.42 g/mol
Exact Mass270.21
IUPAC NameN-(2-adamantyl)-N'-phenylethane-1,2-diamine
SMILESc1ccc(NCCNC2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C18H26N2/c1-2-4-17(5-3-1)19-6-7-20-18-15-9-13-8-14(11-15)12-16(18)10-13/h1-5,13-16,18-20H,6-12H2
InChIKeyYOYUPJIKXSORJK-UHFFFAOYSA-N
XLogP3.51
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2-adamantyl)-N'-phenylethane-1,2-diamine?
The IUPAC name of N-(2-adamantyl)-N'-phenylethane-1,2-diamine (CID 6480553) is N-(2-adamantyl)-N'-phenylethane-1,2-diamine.
What is the SMILES notation for N-(2-adamantyl)-N'-phenylethane-1,2-diamine?
The canonical SMILES for N-(2-adamantyl)-N'-phenylethane-1,2-diamine is c1ccc(NCCNC2C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of N-(2-adamantyl)-N'-phenylethane-1,2-diamine?
The InChIKey is YOYUPJIKXSORJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2/c1-2-4-17(5-3-1)19-6-7-20-18-15-9-13-8-14(11-15)12-16(18)10-13/h1-5,13-16,18-20H,6-12H2.
What are the key properties of N-(2-adamantyl)-N'-phenylethane-1,2-diamine?
N-(2-adamantyl)-N'-phenylethane-1,2-diamine has a molecular weight of 270.42 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-N'-phenylethane-1,2-diamine is sourced from PubChem (CID 6480553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).