N-[3-[4-(2-adamantyl)-3,5-dichlorophenyl]prop-2-enyl]-N-ethylcyclohexanamine

C27H37Cl2N — CID 68883382

IUPACN-[3-[4-(2-adamantyl)-3,5-dichlorophenyl]prop-2-enyl]-N-ethylcyclohexanamine
SMILESCCN(CC=Cc1cc(Cl)c(C2C3CC4CC(C3)CC2C4)c(Cl)c1)C1CCCCC1
InChIInChI=1S/C27H37Cl2N/c1-2-30(23-8-4-3-5-9-23)10-6-7-18-16-24(28)27(25(29)17-18)26-21-12-19-11-20(14-21)15-22(26)13-19/h6-7,16-17,19-23,26H,2-5,8-15H2,1H3
InChIKeyPSJNVUMNHFTSSI-UHFFFAOYSA-N
MW446.51 g/mol
LogP8.20
Rot. Bonds6

About N-[3-[4-(2-adamantyl)-3,5-dichlorophenyl]prop-2-enyl]-N-ethylcyclohexanamine

N-[3-[4-(2-adamantyl)-3,5-dichlorophenyl]prop-2-enyl]-N-ethylcyclohexanamine (PubChem CID 68883382) has the molecular formula C27H37Cl2N and a molecular weight of 446.51 g/mol. Its IUPAC name is N-[3-[4-(2-adamantyl)-3,5-dichlorophenyl]prop-2-enyl]-N-ethylcyclohexanamine.

Molecular Properties

Compound NameN-[3-[4-(2-adamantyl)-3,5-dichlorophenyl]prop-2-enyl]-N-ethylcyclohexanamine
PubChem CID68883382
Molecular FormulaC27H37Cl2N
Molecular Weight446.51 g/mol
Exact Mass445.23
IUPAC NameN-[3-[4-(2-adamantyl)-3,5-dichlorophenyl]prop-2-enyl]-N-ethylcyclohexanamine
SMILESCCN(CC=Cc1cc(Cl)c(C2C3CC4CC(C3)CC2C4)c(Cl)c1)C1CCCCC1
InChIInChI=1S/C27H37Cl2N/c1-2-30(23-8-4-3-5-9-23)10-6-7-18-16-24(28)27(25(29)17-18)26-21-12-19-11-20(14-21)15-22(26)13-19/h6-7,16-17,19-23,26H,2-5,8-15H2,1H3
InChIKeyPSJNVUMNHFTSSI-UHFFFAOYSA-N
XLogP8.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-adamantyl)-3,5-dichlorophenyl]prop-2-enyl]-N-ethylcyclohexanamine?
The IUPAC name of N-[3-[4-(2-adamantyl)-3,5-dichlorophenyl]prop-2-enyl]-N-ethylcyclohexanamine (CID 68883382) is N-[3-[4-(2-adamantyl)-3,5-dichlorophenyl]prop-2-enyl]-N-ethylcyclohexanamine.
What is the SMILES notation for N-[3-[4-(2-adamantyl)-3,5-dichlorophenyl]prop-2-enyl]-N-ethylcyclohexanamine?
The canonical SMILES for N-[3-[4-(2-adamantyl)-3,5-dichlorophenyl]prop-2-enyl]-N-ethylcyclohexanamine is CCN(CC=Cc1cc(Cl)c(C2C3CC4CC(C3)CC2C4)c(Cl)c1)C1CCCCC1.
What is the InChIKey of N-[3-[4-(2-adamantyl)-3,5-dichlorophenyl]prop-2-enyl]-N-ethylcyclohexanamine?
The InChIKey is PSJNVUMNHFTSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37Cl2N/c1-2-30(23-8-4-3-5-9-23)10-6-7-18-16-24(28)27(25(29)17-18)26-21-12-19-11-20(14-21)15-22(26)13-19/h6-7,16-17,19-23,26H,2-5,8-15H2,1H3.
What are the key properties of N-[3-[4-(2-adamantyl)-3,5-dichlorophenyl]prop-2-enyl]-N-ethylcyclohexanamine?
N-[3-[4-(2-adamantyl)-3,5-dichlorophenyl]prop-2-enyl]-N-ethylcyclohexanamine has a molecular weight of 446.51 g/mol, XLogP of 8.20, 6 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)-3,5-dichlorophenyl]prop-2-enyl]-N-ethylcyclohexanamine is sourced from PubChem (CID 68883382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).