1-(aminomethyl)-N-but-3-ynyl-2,4,4-trimethylcyclohexan-1-amine

C14H26N2 — CID 116641272

IUPAC1-(aminomethyl)-N-but-3-ynyl-2,4,4-trimethylcyclohexan-1-amine
SMILESC#CCCNC1(CN)CCC(C)(C)CC1C
InChIInChI=1S/C14H26N2/c1-5-6-9-16-14(11-15)8-7-13(3,4)10-12(14)2/h1,12,16H,6-11,15H2,2-4H3
InChIKeyGJXKZAPPWFUBFV-UHFFFAOYSA-N
MW222.38 g/mol
LogP2.14
Rot. Bonds4

About 1-(aminomethyl)-N-but-3-ynyl-2,4,4-trimethylcyclohexan-1-amine

1-(aminomethyl)-N-but-3-ynyl-2,4,4-trimethylcyclohexan-1-amine (PubChem CID 116641272) has the molecular formula C14H26N2 and a molecular weight of 222.38 g/mol. Its IUPAC name is 1-(aminomethyl)-N-but-3-ynyl-2,4,4-trimethylcyclohexan-1-amine.

Molecular Properties

Compound Name1-(aminomethyl)-N-but-3-ynyl-2,4,4-trimethylcyclohexan-1-amine
PubChem CID116641272
Molecular FormulaC14H26N2
Molecular Weight222.38 g/mol
Exact Mass222.21
IUPAC Name1-(aminomethyl)-N-but-3-ynyl-2,4,4-trimethylcyclohexan-1-amine
SMILESC#CCCNC1(CN)CCC(C)(C)CC1C
InChIInChI=1S/C14H26N2/c1-5-6-9-16-14(11-15)8-7-13(3,4)10-12(14)2/h1,12,16H,6-11,15H2,2-4H3
InChIKeyGJXKZAPPWFUBFV-UHFFFAOYSA-N
XLogP2.14
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.38
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-N-but-3-ynyl-2,4,4-trimethylcyclohexan-1-amine?
The IUPAC name of 1-(aminomethyl)-N-but-3-ynyl-2,4,4-trimethylcyclohexan-1-amine (CID 116641272) is 1-(aminomethyl)-N-but-3-ynyl-2,4,4-trimethylcyclohexan-1-amine.
What is the SMILES notation for 1-(aminomethyl)-N-but-3-ynyl-2,4,4-trimethylcyclohexan-1-amine?
The canonical SMILES for 1-(aminomethyl)-N-but-3-ynyl-2,4,4-trimethylcyclohexan-1-amine is C#CCCNC1(CN)CCC(C)(C)CC1C.
What is the InChIKey of 1-(aminomethyl)-N-but-3-ynyl-2,4,4-trimethylcyclohexan-1-amine?
The InChIKey is GJXKZAPPWFUBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2/c1-5-6-9-16-14(11-15)8-7-13(3,4)10-12(14)2/h1,12,16H,6-11,15H2,2-4H3.
What are the key properties of 1-(aminomethyl)-N-but-3-ynyl-2,4,4-trimethylcyclohexan-1-amine?
1-(aminomethyl)-N-but-3-ynyl-2,4,4-trimethylcyclohexan-1-amine has a molecular weight of 222.38 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N-but-3-ynyl-2,4,4-trimethylcyclohexan-1-amine is sourced from PubChem (CID 116641272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).