4-[4-[1-amino-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propan-2-yl]-3-methylphenyl]pyridin-2-amine

C30H31Cl2N3O2 — CID 52941434

IUPAC4-[4-[1-amino-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propan-2-yl]-3-methylphenyl]pyridin-2-amine
SMILESCc1cc(Cl)c(OCCOc2ccc(CC(CN)c3ccc(-c4ccnc(N)c4)cc3C)cc2)c(Cl)c1
InChIInChI=1S/C30H31Cl2N3O2/c1-19-13-27(31)30(28(32)14-19)37-12-11-36-25-6-3-21(4-7-25)16-24(18-33)26-8-5-22(15-20(26)2)23-9-10-35-29(34)17-23/h3-10,13-15,17,24H,11-12,16,18,33H2,1-2H3,(H2,34,35)
InChIKeyXHLCQIDTHMOIJG-UHFFFAOYSA-N
MW536.50 g/mol
LogP7.00
Rot. Bonds10

About 4-[4-[1-amino-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propan-2-yl]-3-methylphenyl]pyridin-2-amine

4-[4-[1-amino-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propan-2-yl]-3-methylphenyl]pyridin-2-amine (PubChem CID 52941434) has the molecular formula C30H31Cl2N3O2 and a molecular weight of 536.50 g/mol. Its IUPAC name is 4-[4-[1-amino-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propan-2-yl]-3-methylphenyl]pyridin-2-amine.

Molecular Properties

Compound Name4-[4-[1-amino-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propan-2-yl]-3-methylphenyl]pyridin-2-amine
PubChem CID52941434
Molecular FormulaC30H31Cl2N3O2
Molecular Weight536.50 g/mol
Exact Mass535.18
IUPAC Name4-[4-[1-amino-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propan-2-yl]-3-methylphenyl]pyridin-2-amine
SMILESCc1cc(Cl)c(OCCOc2ccc(CC(CN)c3ccc(-c4ccnc(N)c4)cc3C)cc2)c(Cl)c1
InChIInChI=1S/C30H31Cl2N3O2/c1-19-13-27(31)30(28(32)14-19)37-12-11-36-25-6-3-21(4-7-25)16-24(18-33)26-8-5-22(15-20(26)2)23-9-10-35-29(34)17-23/h3-10,13-15,17,24H,11-12,16,18,33H2,1-2H3,(H2,34,35)
InChIKeyXHLCQIDTHMOIJG-UHFFFAOYSA-N
XLogP7.00
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.50
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-amino-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propan-2-yl]-3-methylphenyl]pyridin-2-amine?
The IUPAC name of 4-[4-[1-amino-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propan-2-yl]-3-methylphenyl]pyridin-2-amine (CID 52941434) is 4-[4-[1-amino-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propan-2-yl]-3-methylphenyl]pyridin-2-amine.
What is the SMILES notation for 4-[4-[1-amino-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propan-2-yl]-3-methylphenyl]pyridin-2-amine?
The canonical SMILES for 4-[4-[1-amino-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propan-2-yl]-3-methylphenyl]pyridin-2-amine is Cc1cc(Cl)c(OCCOc2ccc(CC(CN)c3ccc(-c4ccnc(N)c4)cc3C)cc2)c(Cl)c1.
What is the InChIKey of 4-[4-[1-amino-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propan-2-yl]-3-methylphenyl]pyridin-2-amine?
The InChIKey is XHLCQIDTHMOIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N3O2/c1-19-13-27(31)30(28(32)14-19)37-12-11-36-25-6-3-21(4-7-25)16-24(18-33)26-8-5-22(15-20(26)2)23-9-10-35-29(34)17-23/h3-10,13-15,17,24H,11-12,16,18,33H2,1-2H3,(H2,34,35).
What are the key properties of 4-[4-[1-amino-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propan-2-yl]-3-methylphenyl]pyridin-2-amine?
4-[4-[1-amino-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propan-2-yl]-3-methylphenyl]pyridin-2-amine has a molecular weight of 536.50 g/mol, XLogP of 7.00, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-amino-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propan-2-yl]-3-methylphenyl]pyridin-2-amine is sourced from PubChem (CID 52941434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).