4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-butylcyclohexyl]-2-methylphenoxy]-3-methylaniline

C38H46N2O2 — CID 139758884

IUPAC4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-butylcyclohexyl]-2-methylphenoxy]-3-methylaniline
SMILESCCCCC1CCC(c2ccc(Oc3ccc(N)cc3C)c(C)c2)(c2ccc(Oc3ccc(N)cc3C)c(C)c2)CC1
InChIInChI=1S/C38H46N2O2/c1-6-7-8-29-17-19-38(20-18-29,30-9-13-34(25(2)21-30)41-36-15-11-32(39)23-27(36)4)31-10-14-35(26(3)22-31)42-37-16-12-33(40)24-28(37)5/h9-16,21-24,29H,6-8,17-20,39-40H2,1-5H3
InChIKeyIDCFLNVWVPWCKB-UHFFFAOYSA-N
MW562.80 g/mol
LogP10.34
Rot. Bonds9

About 4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-butylcyclohexyl]-2-methylphenoxy]-3-methylaniline

4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-butylcyclohexyl]-2-methylphenoxy]-3-methylaniline (PubChem CID 139758884) has the molecular formula C38H46N2O2 and a molecular weight of 562.80 g/mol. Its IUPAC name is 4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-butylcyclohexyl]-2-methylphenoxy]-3-methylaniline.

Molecular Properties

Compound Name4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-butylcyclohexyl]-2-methylphenoxy]-3-methylaniline
PubChem CID139758884
Molecular FormulaC38H46N2O2
Molecular Weight562.80 g/mol
Exact Mass562.36
IUPAC Name4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-butylcyclohexyl]-2-methylphenoxy]-3-methylaniline
SMILESCCCCC1CCC(c2ccc(Oc3ccc(N)cc3C)c(C)c2)(c2ccc(Oc3ccc(N)cc3C)c(C)c2)CC1
InChIInChI=1S/C38H46N2O2/c1-6-7-8-29-17-19-38(20-18-29,30-9-13-34(25(2)21-30)41-36-15-11-32(39)23-27(36)4)31-10-14-35(26(3)22-31)42-37-16-12-33(40)24-28(37)5/h9-16,21-24,29H,6-8,17-20,39-40H2,1-5H3
InChIKeyIDCFLNVWVPWCKB-UHFFFAOYSA-N
XLogP10.34
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.80
LogP ≤ 510.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-butylcyclohexyl]-2-methylphenoxy]-3-methylaniline?
The IUPAC name of 4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-butylcyclohexyl]-2-methylphenoxy]-3-methylaniline (CID 139758884) is 4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-butylcyclohexyl]-2-methylphenoxy]-3-methylaniline.
What is the SMILES notation for 4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-butylcyclohexyl]-2-methylphenoxy]-3-methylaniline?
The canonical SMILES for 4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-butylcyclohexyl]-2-methylphenoxy]-3-methylaniline is CCCCC1CCC(c2ccc(Oc3ccc(N)cc3C)c(C)c2)(c2ccc(Oc3ccc(N)cc3C)c(C)c2)CC1.
What is the InChIKey of 4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-butylcyclohexyl]-2-methylphenoxy]-3-methylaniline?
The InChIKey is IDCFLNVWVPWCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N2O2/c1-6-7-8-29-17-19-38(20-18-29,30-9-13-34(25(2)21-30)41-36-15-11-32(39)23-27(36)4)31-10-14-35(26(3)22-31)42-37-16-12-33(40)24-28(37)5/h9-16,21-24,29H,6-8,17-20,39-40H2,1-5H3.
What are the key properties of 4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-butylcyclohexyl]-2-methylphenoxy]-3-methylaniline?
4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-butylcyclohexyl]-2-methylphenoxy]-3-methylaniline has a molecular weight of 562.80 g/mol, XLogP of 10.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-butylcyclohexyl]-2-methylphenoxy]-3-methylaniline is sourced from PubChem (CID 139758884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).