cyclohexane-1,4-diamine;2-ethyl-1-methylpyrrolidine;(1-ethylpyrrolidin-2-yl)methanamine;(3-methylimidazol-4-yl)methanamine;1-methylpiperidin-3-amine;(1-methylpiperidin-2-yl)methanamine

C38H84N12 — CID 160546801

IUPACcyclohexane-1,4-diamine;2-ethyl-1-methylpyrrolidine;(1-ethylpyrrolidin-2-yl)methanamine;(3-methylimidazol-4-yl)methanamine;1-methylpiperidin-3-amine;(1-methylpiperidin-2-yl)methanamine
SMILESCCC1CCCN1C.CCN1CCCC1CN.CN1CCCC(N)C1.CN1CCCCC1CN.Cn1cncc1CN.NC1CCC(N)CC1
InChIInChI=1S/2C7H16N2.C7H15N.2C6H14N2.C5H9N3/c1-9-5-3-2-4-7(9)6-8;1-2-9-5-3-4-7(9)6-8;1-3-7-5-4-6-8(7)2;1-8-4-2-3-6(7)5-8;7-5-1-2-6(8)4-3-5;1-8-4-7-3-5(8)2-6/h2*7H,2-6,8H2,1H3;7H,3-6H2,1-2H3;6H,2-5,7H2,1H3;5-6H,1-4,7-8H2;3-4H,2,6H2,1H3
InChIKeyQXNQINMHXQSXLI-UHFFFAOYSA-N
MW709.17 g/mol
LogP2.48
Rot. Bonds5

About cyclohexane-1,4-diamine;2-ethyl-1-methylpyrrolidine;(1-ethylpyrrolidin-2-yl)methanamine;(3-methylimidazol-4-yl)methanamine;1-methylpiperidin-3-amine;(1-methylpiperidin-2-yl)methanamine

cyclohexane-1,4-diamine;2-ethyl-1-methylpyrrolidine;(1-ethylpyrrolidin-2-yl)methanamine;(3-methylimidazol-4-yl)methanamine;1-methylpiperidin-3-amine;(1-methylpiperidin-2-yl)methanamine (PubChem CID 160546801) has the molecular formula C38H84N12 and a molecular weight of 709.17 g/mol. Its IUPAC name is cyclohexane-1,4-diamine;2-ethyl-1-methylpyrrolidine;(1-ethylpyrrolidin-2-yl)methanamine;(3-methylimidazol-4-yl)methanamine;1-methylpiperidin-3-amine;(1-methylpiperidin-2-yl)methanamine.

Molecular Properties

Compound Namecyclohexane-1,4-diamine;2-ethyl-1-methylpyrrolidine;(1-ethylpyrrolidin-2-yl)methanamine;(3-methylimidazol-4-yl)methanamine;1-methylpiperidin-3-amine;(1-methylpiperidin-2-yl)methanamine
PubChem CID160546801
Molecular FormulaC38H84N12
Molecular Weight709.17 g/mol
Exact Mass708.69
IUPAC Namecyclohexane-1,4-diamine;2-ethyl-1-methylpyrrolidine;(1-ethylpyrrolidin-2-yl)methanamine;(3-methylimidazol-4-yl)methanamine;1-methylpiperidin-3-amine;(1-methylpiperidin-2-yl)methanamine
SMILESCCC1CCCN1C.CCN1CCCC1CN.CN1CCCC(N)C1.CN1CCCCC1CN.Cn1cncc1CN.NC1CCC(N)CC1
InChIInChI=1S/2C7H16N2.C7H15N.2C6H14N2.C5H9N3/c1-9-5-3-2-4-7(9)6-8;1-2-9-5-3-4-7(9)6-8;1-3-7-5-4-6-8(7)2;1-8-4-2-3-6(7)5-8;7-5-1-2-6(8)4-3-5;1-8-4-7-3-5(8)2-6/h2*7H,2-6,8H2,1H3;7H,3-6H2,1-2H3;6H,2-5,7H2,1H3;5-6H,1-4,7-8H2;3-4H,2,6H2,1H3
InChIKeyQXNQINMHXQSXLI-UHFFFAOYSA-N
XLogP2.48
TPSA186.90 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.17
LogP ≤ 52.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze cyclohexane-1,4-diamine;2-ethyl-1-methylpyrrolidine;(1-ethylpyrrolidin-2-yl)methanamine;(3-methylimidazol-4-yl)methanamine;1-methylpiperidin-3-amine;(1-methylpiperidin-2-yl)methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,4-diamine;2-ethyl-1-methylpyrrolidine;(1-ethylpyrrolidin-2-yl)methanamine;(3-methylimidazol-4-yl)methanamine;1-methylpiperidin-3-amine;(1-methylpiperidin-2-yl)methanamine?
The IUPAC name of cyclohexane-1,4-diamine;2-ethyl-1-methylpyrrolidine;(1-ethylpyrrolidin-2-yl)methanamine;(3-methylimidazol-4-yl)methanamine;1-methylpiperidin-3-amine;(1-methylpiperidin-2-yl)methanamine (CID 160546801) is cyclohexane-1,4-diamine;2-ethyl-1-methylpyrrolidine;(1-ethylpyrrolidin-2-yl)methanamine;(3-methylimidazol-4-yl)methanamine;1-methylpiperidin-3-amine;(1-methylpiperidin-2-yl)methanamine.
What is the SMILES notation for cyclohexane-1,4-diamine;2-ethyl-1-methylpyrrolidine;(1-ethylpyrrolidin-2-yl)methanamine;(3-methylimidazol-4-yl)methanamine;1-methylpiperidin-3-amine;(1-methylpiperidin-2-yl)methanamine?
The canonical SMILES for cyclohexane-1,4-diamine;2-ethyl-1-methylpyrrolidine;(1-ethylpyrrolidin-2-yl)methanamine;(3-methylimidazol-4-yl)methanamine;1-methylpiperidin-3-amine;(1-methylpiperidin-2-yl)methanamine is CCC1CCCN1C.CCN1CCCC1CN.CN1CCCC(N)C1.CN1CCCCC1CN.Cn1cncc1CN.NC1CCC(N)CC1.
What is the InChIKey of cyclohexane-1,4-diamine;2-ethyl-1-methylpyrrolidine;(1-ethylpyrrolidin-2-yl)methanamine;(3-methylimidazol-4-yl)methanamine;1-methylpiperidin-3-amine;(1-methylpiperidin-2-yl)methanamine?
The InChIKey is QXNQINMHXQSXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H16N2.C7H15N.2C6H14N2.C5H9N3/c1-9-5-3-2-4-7(9)6-8;1-2-9-5-3-4-7(9)6-8;1-3-7-5-4-6-8(7)2;1-8-4-2-3-6(7)5-8;7-5-1-2-6(8)4-3-5;1-8-4-7-3-5(8)2-6/h2*7H,2-6,8H2,1H3;7H,3-6H2,1-2H3;6H,2-5,7H2,1H3;5-6H,1-4,7-8H2;3-4H,2,6H2,1H3.
What are the key properties of cyclohexane-1,4-diamine;2-ethyl-1-methylpyrrolidine;(1-ethylpyrrolidin-2-yl)methanamine;(3-methylimidazol-4-yl)methanamine;1-methylpiperidin-3-amine;(1-methylpiperidin-2-yl)methanamine?
cyclohexane-1,4-diamine;2-ethyl-1-methylpyrrolidine;(1-ethylpyrrolidin-2-yl)methanamine;(3-methylimidazol-4-yl)methanamine;1-methylpiperidin-3-amine;(1-methylpiperidin-2-yl)methanamine has a molecular weight of 709.17 g/mol, XLogP of 2.48, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,4-diamine;2-ethyl-1-methylpyrrolidine;(1-ethylpyrrolidin-2-yl)methanamine;(3-methylimidazol-4-yl)methanamine;1-methylpiperidin-3-amine;(1-methylpiperidin-2-yl)methanamine is sourced from PubChem (CID 160546801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).