1-N-[4-(1-adamantyl)-2-chlorophenyl]-4-N-pyridin-2-ylbenzene-1,4-diamine

C27H28ClN3 — CID 155134151

IUPAC1-N-[4-(1-adamantyl)-2-chlorophenyl]-4-N-pyridin-2-ylbenzene-1,4-diamine
SMILESC1C2CC3CC1CC(C2)(C3)C4=CC(=C(C=C4)NC5=CC=C(C=C5)NC6=CC=CC=N6)Cl
InChIInChI=1S/C27H28ClN3/c28-24-14-21(27-15-18-11-19(16-27)13-20(12-18)17-27)4-9-25(24)30-22-5-7-23(8-6-22)31-26-3-1-2-10-29-26/h1-10,14,18-20,30H,11-13,15-17H2,(H,29,31)
InChIKeyUPYSNVJRZKJCFC-UHFFFAOYSA-N
MW430.00 g/mol
LogP8.30
Rot. Bonds5

About 1-N-[4-(1-adamantyl)-2-chlorophenyl]-4-N-pyridin-2-ylbenzene-1,4-diamine

1-N-[4-(1-adamantyl)-2-chlorophenyl]-4-N-pyridin-2-ylbenzene-1,4-diamine (PubChem CID 155134151) has the molecular formula C27H28ClN3 and a molecular weight of 430.00 g/mol. Its IUPAC name is 1-N-[4-(1-adamantyl)-2-chlorophenyl]-4-N-pyridin-2-ylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[4-(1-adamantyl)-2-chlorophenyl]-4-N-pyridin-2-ylbenzene-1,4-diamine
PubChem CID155134151
Molecular FormulaC27H28ClN3
Molecular Weight430.00 g/mol
Exact Mass429.20
IUPAC Name1-N-[4-(1-adamantyl)-2-chlorophenyl]-4-N-pyridin-2-ylbenzene-1,4-diamine
SMILESC1C2CC3CC1CC(C2)(C3)C4=CC(=C(C=C4)NC5=CC=C(C=C5)NC6=CC=CC=N6)Cl
InChIInChI=1S/C27H28ClN3/c28-24-14-21(27-15-18-11-19(16-27)13-20(12-18)17-27)4-9-25(24)30-22-5-7-23(8-6-22)31-26-3-1-2-10-29-26/h1-10,14,18-20,30H,11-13,15-17H2,(H,29,31)
InChIKeyUPYSNVJRZKJCFC-UHFFFAOYSA-N
XLogP8.30
TPSA37.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity574

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.00
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(1-adamantyl)-2-chlorophenyl]-4-N-pyridin-2-ylbenzene-1,4-diamine?
The IUPAC name of 1-N-[4-(1-adamantyl)-2-chlorophenyl]-4-N-pyridin-2-ylbenzene-1,4-diamine (CID 155134151) is 1-N-[4-(1-adamantyl)-2-chlorophenyl]-4-N-pyridin-2-ylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[4-(1-adamantyl)-2-chlorophenyl]-4-N-pyridin-2-ylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[4-(1-adamantyl)-2-chlorophenyl]-4-N-pyridin-2-ylbenzene-1,4-diamine is C1C2CC3CC1CC(C2)(C3)C4=CC(=C(C=C4)NC5=CC=C(C=C5)NC6=CC=CC=N6)Cl.
What is the InChIKey of 1-N-[4-(1-adamantyl)-2-chlorophenyl]-4-N-pyridin-2-ylbenzene-1,4-diamine?
The InChIKey is UPYSNVJRZKJCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3/c28-24-14-21(27-15-18-11-19(16-27)13-20(12-18)17-27)4-9-25(24)30-22-5-7-23(8-6-22)31-26-3-1-2-10-29-26/h1-10,14,18-20,30H,11-13,15-17H2,(H,29,31).
What are the key properties of 1-N-[4-(1-adamantyl)-2-chlorophenyl]-4-N-pyridin-2-ylbenzene-1,4-diamine?
1-N-[4-(1-adamantyl)-2-chlorophenyl]-4-N-pyridin-2-ylbenzene-1,4-diamine has a molecular weight of 430.00 g/mol, XLogP of 8.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(1-adamantyl)-2-chlorophenyl]-4-N-pyridin-2-ylbenzene-1,4-diamine is sourced from PubChem (CID 155134151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).