N-[4-(3-aminocyclobutyl)-3,3-dimethylbutyl]-4-(2,2-dimethylpropyl)cyclohexan-1-amine

C21H42N2 — CID 167076432

IUPACN-[4-(3-aminocyclobutyl)-3,3-dimethylbutyl]-4-(2,2-dimethylpropyl)cyclohexan-1-amine
SMILESCC(C)(C)CC1CCC(NCCC(C)(C)CC2CC(N)C2)CC1
InChIInChI=1S/C21H42N2/c1-20(2,3)14-16-6-8-19(9-7-16)23-11-10-21(4,5)15-17-12-18(22)13-17/h16-19,23H,6-15,22H2,1-5H3
InChIKeyDUYJJAARTXTSLU-UHFFFAOYSA-N
MW322.58 g/mol
LogP5.11
Rot. Bonds7

About N-[4-(3-aminocyclobutyl)-3,3-dimethylbutyl]-4-(2,2-dimethylpropyl)cyclohexan-1-amine

N-[4-(3-aminocyclobutyl)-3,3-dimethylbutyl]-4-(2,2-dimethylpropyl)cyclohexan-1-amine (PubChem CID 167076432) has the molecular formula C21H42N2 and a molecular weight of 322.58 g/mol. Its IUPAC name is N-[4-(3-aminocyclobutyl)-3,3-dimethylbutyl]-4-(2,2-dimethylpropyl)cyclohexan-1-amine.

Molecular Properties

Compound NameN-[4-(3-aminocyclobutyl)-3,3-dimethylbutyl]-4-(2,2-dimethylpropyl)cyclohexan-1-amine
PubChem CID167076432
Molecular FormulaC21H42N2
Molecular Weight322.58 g/mol
Exact Mass322.33
IUPAC NameN-[4-(3-aminocyclobutyl)-3,3-dimethylbutyl]-4-(2,2-dimethylpropyl)cyclohexan-1-amine
SMILESCC(C)(C)CC1CCC(NCCC(C)(C)CC2CC(N)C2)CC1
InChIInChI=1S/C21H42N2/c1-20(2,3)14-16-6-8-19(9-7-16)23-11-10-21(4,5)15-17-12-18(22)13-17/h16-19,23H,6-15,22H2,1-5H3
InChIKeyDUYJJAARTXTSLU-UHFFFAOYSA-N
XLogP5.11
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.58
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminocyclobutyl)-3,3-dimethylbutyl]-4-(2,2-dimethylpropyl)cyclohexan-1-amine?
The IUPAC name of N-[4-(3-aminocyclobutyl)-3,3-dimethylbutyl]-4-(2,2-dimethylpropyl)cyclohexan-1-amine (CID 167076432) is N-[4-(3-aminocyclobutyl)-3,3-dimethylbutyl]-4-(2,2-dimethylpropyl)cyclohexan-1-amine.
What is the SMILES notation for N-[4-(3-aminocyclobutyl)-3,3-dimethylbutyl]-4-(2,2-dimethylpropyl)cyclohexan-1-amine?
The canonical SMILES for N-[4-(3-aminocyclobutyl)-3,3-dimethylbutyl]-4-(2,2-dimethylpropyl)cyclohexan-1-amine is CC(C)(C)CC1CCC(NCCC(C)(C)CC2CC(N)C2)CC1.
What is the InChIKey of N-[4-(3-aminocyclobutyl)-3,3-dimethylbutyl]-4-(2,2-dimethylpropyl)cyclohexan-1-amine?
The InChIKey is DUYJJAARTXTSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N2/c1-20(2,3)14-16-6-8-19(9-7-16)23-11-10-21(4,5)15-17-12-18(22)13-17/h16-19,23H,6-15,22H2,1-5H3.
What are the key properties of N-[4-(3-aminocyclobutyl)-3,3-dimethylbutyl]-4-(2,2-dimethylpropyl)cyclohexan-1-amine?
N-[4-(3-aminocyclobutyl)-3,3-dimethylbutyl]-4-(2,2-dimethylpropyl)cyclohexan-1-amine has a molecular weight of 322.58 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminocyclobutyl)-3,3-dimethylbutyl]-4-(2,2-dimethylpropyl)cyclohexan-1-amine is sourced from PubChem (CID 167076432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).