4-[1-(4-aminocyclohexyl)-2,2-bis(4-amino-3-methylcyclohexyl)ethyl]aniline

C28H48N4 — CID 70270563

IUPAC4-[1-(4-aminocyclohexyl)-2,2-bis(4-amino-3-methylcyclohexyl)ethyl]aniline
SMILESCC1CC(C(C2CCC(N)C(C)C2)C(c2ccc(N)cc2)C2CCC(N)CC2)CCC1N
InChIInChI=1S/C28H48N4/c1-17-15-21(7-13-25(17)31)28(22-8-14-26(32)18(2)16-22)27(19-3-9-23(29)10-4-19)20-5-11-24(30)12-6-20/h3-4,9-10,17-18,20-22,24-28H,5-8,11-16,29-32H2,1-2H3
InChIKeyYOZUHVSBPXRJBT-UHFFFAOYSA-N
MW440.72 g/mol
LogP5.01
Rot. Bonds5

About 4-[1-(4-aminocyclohexyl)-2,2-bis(4-amino-3-methylcyclohexyl)ethyl]aniline

4-[1-(4-aminocyclohexyl)-2,2-bis(4-amino-3-methylcyclohexyl)ethyl]aniline (PubChem CID 70270563) has the molecular formula C28H48N4 and a molecular weight of 440.72 g/mol. Its IUPAC name is 4-[1-(4-aminocyclohexyl)-2,2-bis(4-amino-3-methylcyclohexyl)ethyl]aniline.

Molecular Properties

Compound Name4-[1-(4-aminocyclohexyl)-2,2-bis(4-amino-3-methylcyclohexyl)ethyl]aniline
PubChem CID70270563
Molecular FormulaC28H48N4
Molecular Weight440.72 g/mol
Exact Mass440.39
IUPAC Name4-[1-(4-aminocyclohexyl)-2,2-bis(4-amino-3-methylcyclohexyl)ethyl]aniline
SMILESCC1CC(C(C2CCC(N)C(C)C2)C(c2ccc(N)cc2)C2CCC(N)CC2)CCC1N
InChIInChI=1S/C28H48N4/c1-17-15-21(7-13-25(17)31)28(22-8-14-26(32)18(2)16-22)27(19-3-9-23(29)10-4-19)20-5-11-24(30)12-6-20/h3-4,9-10,17-18,20-22,24-28H,5-8,11-16,29-32H2,1-2H3
InChIKeyYOZUHVSBPXRJBT-UHFFFAOYSA-N
XLogP5.01
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.72
LogP ≤ 55.01
H-Bond Donors ≤ 54
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-[1-(4-aminocyclohexyl)-2,2-bis(4-amino-3-methylcyclohexyl)ethyl]aniline?
The IUPAC name of 4-[1-(4-aminocyclohexyl)-2,2-bis(4-amino-3-methylcyclohexyl)ethyl]aniline (CID 70270563) is 4-[1-(4-aminocyclohexyl)-2,2-bis(4-amino-3-methylcyclohexyl)ethyl]aniline.
What is the SMILES notation for 4-[1-(4-aminocyclohexyl)-2,2-bis(4-amino-3-methylcyclohexyl)ethyl]aniline?
The canonical SMILES for 4-[1-(4-aminocyclohexyl)-2,2-bis(4-amino-3-methylcyclohexyl)ethyl]aniline is CC1CC(C(C2CCC(N)C(C)C2)C(c2ccc(N)cc2)C2CCC(N)CC2)CCC1N.
What is the InChIKey of 4-[1-(4-aminocyclohexyl)-2,2-bis(4-amino-3-methylcyclohexyl)ethyl]aniline?
The InChIKey is YOZUHVSBPXRJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N4/c1-17-15-21(7-13-25(17)31)28(22-8-14-26(32)18(2)16-22)27(19-3-9-23(29)10-4-19)20-5-11-24(30)12-6-20/h3-4,9-10,17-18,20-22,24-28H,5-8,11-16,29-32H2,1-2H3.
What are the key properties of 4-[1-(4-aminocyclohexyl)-2,2-bis(4-amino-3-methylcyclohexyl)ethyl]aniline?
4-[1-(4-aminocyclohexyl)-2,2-bis(4-amino-3-methylcyclohexyl)ethyl]aniline has a molecular weight of 440.72 g/mol, XLogP of 5.01, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-aminocyclohexyl)-2,2-bis(4-amino-3-methylcyclohexyl)ethyl]aniline is sourced from PubChem (CID 70270563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).