N-[3-[4-(2-adamantyl)phenyl]prop-2-ynyl]-N-ethylcyclohexanamine

C27H37N — CID 15485336

IUPACN-[3-[4-(2-adamantyl)phenyl]prop-2-ynyl]-N-ethylcyclohexanamine
SMILESCCN(CC#Cc1ccc(C2C3CC4CC(C3)CC2C4)cc1)C1CCCCC1
InChIInChI=1S/C27H37N/c1-2-28(26-8-4-3-5-9-26)14-6-7-20-10-12-23(13-11-20)27-24-16-21-15-22(18-24)19-25(27)17-21/h10-13,21-22,24-27H,2-5,8-9,14-19H2,1H3
InChIKeyWFEQHEIIEPTBGF-UHFFFAOYSA-N
MW375.60 g/mol
LogP6.23
Rot. Bonds4

About N-[3-[4-(2-adamantyl)phenyl]prop-2-ynyl]-N-ethylcyclohexanamine

N-[3-[4-(2-adamantyl)phenyl]prop-2-ynyl]-N-ethylcyclohexanamine (PubChem CID 15485336) has the molecular formula C27H37N and a molecular weight of 375.60 g/mol. Its IUPAC name is N-[3-[4-(2-adamantyl)phenyl]prop-2-ynyl]-N-ethylcyclohexanamine.

Molecular Properties

Compound NameN-[3-[4-(2-adamantyl)phenyl]prop-2-ynyl]-N-ethylcyclohexanamine
PubChem CID15485336
Molecular FormulaC27H37N
Molecular Weight375.60 g/mol
Exact Mass375.29
IUPAC NameN-[3-[4-(2-adamantyl)phenyl]prop-2-ynyl]-N-ethylcyclohexanamine
SMILESCCN(CC#Cc1ccc(C2C3CC4CC(C3)CC2C4)cc1)C1CCCCC1
InChIInChI=1S/C27H37N/c1-2-28(26-8-4-3-5-9-26)14-6-7-20-10-12-23(13-11-20)27-24-16-21-15-22(18-24)19-25(27)17-21/h10-13,21-22,24-27H,2-5,8-9,14-19H2,1H3
InChIKeyWFEQHEIIEPTBGF-UHFFFAOYSA-N
XLogP6.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.60
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-adamantyl)phenyl]prop-2-ynyl]-N-ethylcyclohexanamine?
The IUPAC name of N-[3-[4-(2-adamantyl)phenyl]prop-2-ynyl]-N-ethylcyclohexanamine (CID 15485336) is N-[3-[4-(2-adamantyl)phenyl]prop-2-ynyl]-N-ethylcyclohexanamine.
What is the SMILES notation for N-[3-[4-(2-adamantyl)phenyl]prop-2-ynyl]-N-ethylcyclohexanamine?
The canonical SMILES for N-[3-[4-(2-adamantyl)phenyl]prop-2-ynyl]-N-ethylcyclohexanamine is CCN(CC#Cc1ccc(C2C3CC4CC(C3)CC2C4)cc1)C1CCCCC1.
What is the InChIKey of N-[3-[4-(2-adamantyl)phenyl]prop-2-ynyl]-N-ethylcyclohexanamine?
The InChIKey is WFEQHEIIEPTBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N/c1-2-28(26-8-4-3-5-9-26)14-6-7-20-10-12-23(13-11-20)27-24-16-21-15-22(18-24)19-25(27)17-21/h10-13,21-22,24-27H,2-5,8-9,14-19H2,1H3.
What are the key properties of N-[3-[4-(2-adamantyl)phenyl]prop-2-ynyl]-N-ethylcyclohexanamine?
N-[3-[4-(2-adamantyl)phenyl]prop-2-ynyl]-N-ethylcyclohexanamine has a molecular weight of 375.60 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-adamantyl)phenyl]prop-2-ynyl]-N-ethylcyclohexanamine is sourced from PubChem (CID 15485336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).