3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;dimethyl (Z)-but-2-enedioate

C16H30N2O4 — CID 6442112

IUPAC3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;dimethyl (Z)-but-2-enedioate
SMILESCC1(C)CC(N)CC(C)(CN)C1.COC(=O)/C=C\C(=O)OC
InChIInChI=1S/C10H22N2.C6H8O4/c1-9(2)4-8(12)5-10(3,6-9)7-11;1-9-5(7)3-4-6(8)10-2/h8H,4-7,11-12H2,1-3H3;3-4H,1-2H3/b;4-3-
InChIKeyVLFZTNXHVGLNFH-QGAMPUOQSA-N
MW314.43 g/mol
LogP1.38
Rot. Bonds3

About 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;dimethyl (Z)-but-2-enedioate

3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;dimethyl (Z)-but-2-enedioate (PubChem CID 6442112) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;dimethyl (Z)-but-2-enedioate.

Molecular Properties

Compound Name3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;dimethyl (Z)-but-2-enedioate
PubChem CID6442112
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Name3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;dimethyl (Z)-but-2-enedioate
SMILESCC1(C)CC(N)CC(C)(CN)C1.COC(=O)/C=C\C(=O)OC
InChIInChI=1S/C10H22N2.C6H8O4/c1-9(2)4-8(12)5-10(3,6-9)7-11;1-9-5(7)3-4-6(8)10-2/h8H,4-7,11-12H2,1-3H3;3-4H,1-2H3/b;4-3-
InChIKeyVLFZTNXHVGLNFH-QGAMPUOQSA-N
XLogP1.38
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;dimethyl (Z)-but-2-enedioate?
The IUPAC name of 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;dimethyl (Z)-but-2-enedioate (CID 6442112) is 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;dimethyl (Z)-but-2-enedioate.
What is the SMILES notation for 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;dimethyl (Z)-but-2-enedioate?
The canonical SMILES for 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;dimethyl (Z)-but-2-enedioate is CC1(C)CC(N)CC(C)(CN)C1.COC(=O)/C=C\C(=O)OC.
What is the InChIKey of 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;dimethyl (Z)-but-2-enedioate?
The InChIKey is VLFZTNXHVGLNFH-QGAMPUOQSA-N. The full InChI is InChI=1S/C10H22N2.C6H8O4/c1-9(2)4-8(12)5-10(3,6-9)7-11;1-9-5(7)3-4-6(8)10-2/h8H,4-7,11-12H2,1-3H3;3-4H,1-2H3/b;4-3-.
What are the key properties of 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;dimethyl (Z)-but-2-enedioate?
3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;dimethyl (Z)-but-2-enedioate has a molecular weight of 314.43 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;dimethyl (Z)-but-2-enedioate is sourced from PubChem (CID 6442112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).