4-[[4-amino-3,5-di(propan-2-yl)cyclohexyl]methyl]-2,6-di(propan-2-yl)cyclohexan-1-amine

C25H50N2 — CID 13387414

IUPAC4-[[4-amino-3,5-di(propan-2-yl)cyclohexyl]methyl]-2,6-di(propan-2-yl)cyclohexan-1-amine
SMILESCC(C)C1CC(CC2CC(C(C)C)C(N)C(C(C)C)C2)CC(C(C)C)C1N
InChIInChI=1S/C25H50N2/c1-14(2)20-10-18(11-21(15(3)4)24(20)26)9-19-12-22(16(5)6)25(27)23(13-19)17(7)8/h14-25H,9-13,26-27H2,1-8H3
InChIKeyGTHOAQNTSOAVKB-UHFFFAOYSA-N
MW378.69 g/mol
LogP5.94
Rot. Bonds6

About 4-[[4-amino-3,5-di(propan-2-yl)cyclohexyl]methyl]-2,6-di(propan-2-yl)cyclohexan-1-amine

4-[[4-amino-3,5-di(propan-2-yl)cyclohexyl]methyl]-2,6-di(propan-2-yl)cyclohexan-1-amine (PubChem CID 13387414) has the molecular formula C25H50N2 and a molecular weight of 378.69 g/mol. Its IUPAC name is 4-[[4-amino-3,5-di(propan-2-yl)cyclohexyl]methyl]-2,6-di(propan-2-yl)cyclohexan-1-amine.

Molecular Properties

Compound Name4-[[4-amino-3,5-di(propan-2-yl)cyclohexyl]methyl]-2,6-di(propan-2-yl)cyclohexan-1-amine
PubChem CID13387414
Molecular FormulaC25H50N2
Molecular Weight378.69 g/mol
Exact Mass378.40
IUPAC Name4-[[4-amino-3,5-di(propan-2-yl)cyclohexyl]methyl]-2,6-di(propan-2-yl)cyclohexan-1-amine
SMILESCC(C)C1CC(CC2CC(C(C)C)C(N)C(C(C)C)C2)CC(C(C)C)C1N
InChIInChI=1S/C25H50N2/c1-14(2)20-10-18(11-21(15(3)4)24(20)26)9-19-12-22(16(5)6)25(27)23(13-19)17(7)8/h14-25H,9-13,26-27H2,1-8H3
InChIKeyGTHOAQNTSOAVKB-UHFFFAOYSA-N
XLogP5.94
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.69
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-3,5-di(propan-2-yl)cyclohexyl]methyl]-2,6-di(propan-2-yl)cyclohexan-1-amine?
The IUPAC name of 4-[[4-amino-3,5-di(propan-2-yl)cyclohexyl]methyl]-2,6-di(propan-2-yl)cyclohexan-1-amine (CID 13387414) is 4-[[4-amino-3,5-di(propan-2-yl)cyclohexyl]methyl]-2,6-di(propan-2-yl)cyclohexan-1-amine.
What is the SMILES notation for 4-[[4-amino-3,5-di(propan-2-yl)cyclohexyl]methyl]-2,6-di(propan-2-yl)cyclohexan-1-amine?
The canonical SMILES for 4-[[4-amino-3,5-di(propan-2-yl)cyclohexyl]methyl]-2,6-di(propan-2-yl)cyclohexan-1-amine is CC(C)C1CC(CC2CC(C(C)C)C(N)C(C(C)C)C2)CC(C(C)C)C1N.
What is the InChIKey of 4-[[4-amino-3,5-di(propan-2-yl)cyclohexyl]methyl]-2,6-di(propan-2-yl)cyclohexan-1-amine?
The InChIKey is GTHOAQNTSOAVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50N2/c1-14(2)20-10-18(11-21(15(3)4)24(20)26)9-19-12-22(16(5)6)25(27)23(13-19)17(7)8/h14-25H,9-13,26-27H2,1-8H3.
What are the key properties of 4-[[4-amino-3,5-di(propan-2-yl)cyclohexyl]methyl]-2,6-di(propan-2-yl)cyclohexan-1-amine?
4-[[4-amino-3,5-di(propan-2-yl)cyclohexyl]methyl]-2,6-di(propan-2-yl)cyclohexan-1-amine has a molecular weight of 378.69 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-3,5-di(propan-2-yl)cyclohexyl]methyl]-2,6-di(propan-2-yl)cyclohexan-1-amine is sourced from PubChem (CID 13387414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).