N-[[1-(2,4-dichlorophenyl)pyrrol-2-yl]methyl]adamantan-1-amine

C21H24Cl2N2 — CID 3611095

IUPACN-[[1-(2,4-dichlorophenyl)pyrrol-2-yl]methyl]adamantan-1-amine
SMILESClc1ccc(-n2cccc2CNC23CC4CC(CC(C4)C2)C3)c(Cl)c1
InChIInChI=1S/C21H24Cl2N2/c22-17-3-4-20(19(23)9-17)25-5-1-2-18(25)13-24-21-10-14-6-15(11-21)8-16(7-14)12-21/h1-5,9,14-16,24H,6-8,10-13H2
InChIKeyNHZWVLOXTPHLJK-UHFFFAOYSA-N
MW375.34 g/mol
LogP5.84
Rot. Bonds4

About N-[[1-(2,4-dichlorophenyl)pyrrol-2-yl]methyl]adamantan-1-amine

N-[[1-(2,4-dichlorophenyl)pyrrol-2-yl]methyl]adamantan-1-amine (PubChem CID 3611095) has the molecular formula C21H24Cl2N2 and a molecular weight of 375.34 g/mol. Its IUPAC name is N-[[1-(2,4-dichlorophenyl)pyrrol-2-yl]methyl]adamantan-1-amine.

Molecular Properties

Compound NameN-[[1-(2,4-dichlorophenyl)pyrrol-2-yl]methyl]adamantan-1-amine
PubChem CID3611095
Molecular FormulaC21H24Cl2N2
Molecular Weight375.34 g/mol
Exact Mass374.13
IUPAC NameN-[[1-(2,4-dichlorophenyl)pyrrol-2-yl]methyl]adamantan-1-amine
SMILESClc1ccc(-n2cccc2CNC23CC4CC(CC(C4)C2)C3)c(Cl)c1
InChIInChI=1S/C21H24Cl2N2/c22-17-3-4-20(19(23)9-17)25-5-1-2-18(25)13-24-21-10-14-6-15(11-21)8-16(7-14)12-21/h1-5,9,14-16,24H,6-8,10-13H2
InChIKeyNHZWVLOXTPHLJK-UHFFFAOYSA-N
XLogP5.84
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.34
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,4-dichlorophenyl)pyrrol-2-yl]methyl]adamantan-1-amine?
The IUPAC name of N-[[1-(2,4-dichlorophenyl)pyrrol-2-yl]methyl]adamantan-1-amine (CID 3611095) is N-[[1-(2,4-dichlorophenyl)pyrrol-2-yl]methyl]adamantan-1-amine.
What is the SMILES notation for N-[[1-(2,4-dichlorophenyl)pyrrol-2-yl]methyl]adamantan-1-amine?
The canonical SMILES for N-[[1-(2,4-dichlorophenyl)pyrrol-2-yl]methyl]adamantan-1-amine is Clc1ccc(-n2cccc2CNC23CC4CC(CC(C4)C2)C3)c(Cl)c1.
What is the InChIKey of N-[[1-(2,4-dichlorophenyl)pyrrol-2-yl]methyl]adamantan-1-amine?
The InChIKey is NHZWVLOXTPHLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2/c22-17-3-4-20(19(23)9-17)25-5-1-2-18(25)13-24-21-10-14-6-15(11-21)8-16(7-14)12-21/h1-5,9,14-16,24H,6-8,10-13H2.
What are the key properties of N-[[1-(2,4-dichlorophenyl)pyrrol-2-yl]methyl]adamantan-1-amine?
N-[[1-(2,4-dichlorophenyl)pyrrol-2-yl]methyl]adamantan-1-amine has a molecular weight of 375.34 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,4-dichlorophenyl)pyrrol-2-yl]methyl]adamantan-1-amine is sourced from PubChem (CID 3611095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).