3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;4-tert-butylphenol;formaldehyde

C21H38N2O2 — CID 170853031

IUPAC3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;4-tert-butylphenol;formaldehyde
SMILESC=O.CC(C)(C)c1ccc(O)cc1.CC1(C)CC(N)CC(C)(CN)C1
InChIInChI=1S/C10H22N2.C10H14O.CH2O/c1-9(2)4-8(12)5-10(3,6-9)7-11;1-10(2,3)8-4-6-9(11)7-5-8;1-2/h8H,4-7,11-12H2,1-3H3;4-7,11H,1-3H3;1H2
InChIKeyRRWJYAJCPDBGOL-UHFFFAOYSA-N
MW350.55 g/mol
LogP3.99
Rot. Bonds1

About 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;4-tert-butylphenol;formaldehyde

3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;4-tert-butylphenol;formaldehyde (PubChem CID 170853031) has the molecular formula C21H38N2O2 and a molecular weight of 350.55 g/mol. Its IUPAC name is 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;4-tert-butylphenol;formaldehyde.

Molecular Properties

Compound Name3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;4-tert-butylphenol;formaldehyde
PubChem CID170853031
Molecular FormulaC21H38N2O2
Molecular Weight350.55 g/mol
Exact Mass350.29
IUPAC Name3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;4-tert-butylphenol;formaldehyde
SMILESC=O.CC(C)(C)c1ccc(O)cc1.CC1(C)CC(N)CC(C)(CN)C1
InChIInChI=1S/C10H22N2.C10H14O.CH2O/c1-9(2)4-8(12)5-10(3,6-9)7-11;1-10(2,3)8-4-6-9(11)7-5-8;1-2/h8H,4-7,11-12H2,1-3H3;4-7,11H,1-3H3;1H2
InChIKeyRRWJYAJCPDBGOL-UHFFFAOYSA-N
XLogP3.99
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.55
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;4-tert-butylphenol;formaldehyde?
The IUPAC name of 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;4-tert-butylphenol;formaldehyde (CID 170853031) is 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;4-tert-butylphenol;formaldehyde.
What is the SMILES notation for 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;4-tert-butylphenol;formaldehyde?
The canonical SMILES for 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;4-tert-butylphenol;formaldehyde is C=O.CC(C)(C)c1ccc(O)cc1.CC1(C)CC(N)CC(C)(CN)C1.
What is the InChIKey of 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;4-tert-butylphenol;formaldehyde?
The InChIKey is RRWJYAJCPDBGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2.C10H14O.CH2O/c1-9(2)4-8(12)5-10(3,6-9)7-11;1-10(2,3)8-4-6-9(11)7-5-8;1-2/h8H,4-7,11-12H2,1-3H3;4-7,11H,1-3H3;1H2.
What are the key properties of 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;4-tert-butylphenol;formaldehyde?
3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;4-tert-butylphenol;formaldehyde has a molecular weight of 350.55 g/mol, XLogP of 3.99, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;4-tert-butylphenol;formaldehyde is sourced from PubChem (CID 170853031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).