N-[1-[3-(4-chlorophenyl)-1-adamantyl]ethyl]-3-methylcyclopentan-1-amine

C24H34ClN — CID 2867814

IUPACN-[1-[3-(4-chlorophenyl)-1-adamantyl]ethyl]-3-methylcyclopentan-1-amine
SMILESCC1CCC(NC(C)C23CC4CC(CC(c5ccc(Cl)cc5)(C4)C2)C3)C1
InChIInChI=1S/C24H34ClN/c1-16-3-8-22(9-16)26-17(2)23-11-18-10-19(12-23)14-24(13-18,15-23)20-4-6-21(25)7-5-20/h4-7,16-19,22,26H,3,8-15H2,1-2H3
InChIKeyNIBCJWVKZSSXQR-UHFFFAOYSA-N
MW372.00 g/mol
LogP6.34
Rot. Bonds4

About N-[1-[3-(4-chlorophenyl)-1-adamantyl]ethyl]-3-methylcyclopentan-1-amine

N-[1-[3-(4-chlorophenyl)-1-adamantyl]ethyl]-3-methylcyclopentan-1-amine (PubChem CID 2867814) has the molecular formula C24H34ClN and a molecular weight of 372.00 g/mol. Its IUPAC name is N-[1-[3-(4-chlorophenyl)-1-adamantyl]ethyl]-3-methylcyclopentan-1-amine.

Molecular Properties

Compound NameN-[1-[3-(4-chlorophenyl)-1-adamantyl]ethyl]-3-methylcyclopentan-1-amine
PubChem CID2867814
Molecular FormulaC24H34ClN
Molecular Weight372.00 g/mol
Exact Mass371.24
IUPAC NameN-[1-[3-(4-chlorophenyl)-1-adamantyl]ethyl]-3-methylcyclopentan-1-amine
SMILESCC1CCC(NC(C)C23CC4CC(CC(c5ccc(Cl)cc5)(C4)C2)C3)C1
InChIInChI=1S/C24H34ClN/c1-16-3-8-22(9-16)26-17(2)23-11-18-10-19(12-23)14-24(13-18,15-23)20-4-6-21(25)7-5-20/h4-7,16-19,22,26H,3,8-15H2,1-2H3
InChIKeyNIBCJWVKZSSXQR-UHFFFAOYSA-N
XLogP6.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.00
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-chlorophenyl)-1-adamantyl]ethyl]-3-methylcyclopentan-1-amine?
The IUPAC name of N-[1-[3-(4-chlorophenyl)-1-adamantyl]ethyl]-3-methylcyclopentan-1-amine (CID 2867814) is N-[1-[3-(4-chlorophenyl)-1-adamantyl]ethyl]-3-methylcyclopentan-1-amine.
What is the SMILES notation for N-[1-[3-(4-chlorophenyl)-1-adamantyl]ethyl]-3-methylcyclopentan-1-amine?
The canonical SMILES for N-[1-[3-(4-chlorophenyl)-1-adamantyl]ethyl]-3-methylcyclopentan-1-amine is CC1CCC(NC(C)C23CC4CC(CC(c5ccc(Cl)cc5)(C4)C2)C3)C1.
What is the InChIKey of N-[1-[3-(4-chlorophenyl)-1-adamantyl]ethyl]-3-methylcyclopentan-1-amine?
The InChIKey is NIBCJWVKZSSXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClN/c1-16-3-8-22(9-16)26-17(2)23-11-18-10-19(12-23)14-24(13-18,15-23)20-4-6-21(25)7-5-20/h4-7,16-19,22,26H,3,8-15H2,1-2H3.
What are the key properties of N-[1-[3-(4-chlorophenyl)-1-adamantyl]ethyl]-3-methylcyclopentan-1-amine?
N-[1-[3-(4-chlorophenyl)-1-adamantyl]ethyl]-3-methylcyclopentan-1-amine has a molecular weight of 372.00 g/mol, XLogP of 6.34, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-chlorophenyl)-1-adamantyl]ethyl]-3-methylcyclopentan-1-amine is sourced from PubChem (CID 2867814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).