1-(aminomethyl)-N-but-3-ynyl-4-ethylcycloheptan-1-amine

C14H26N2 — CID 116641005

IUPAC1-(aminomethyl)-N-but-3-ynyl-4-ethylcycloheptan-1-amine
SMILESC#CCCNC1(CN)CCCC(CC)CC1
InChIInChI=1S/C14H26N2/c1-3-5-11-16-14(12-15)9-6-7-13(4-2)8-10-14/h1,13,16H,4-12,15H2,2H3
InChIKeySPMWWZMDRPHYFQ-UHFFFAOYSA-N
MW222.38 g/mol
LogP2.29
Rot. Bonds5

About 1-(aminomethyl)-N-but-3-ynyl-4-ethylcycloheptan-1-amine

1-(aminomethyl)-N-but-3-ynyl-4-ethylcycloheptan-1-amine (PubChem CID 116641005) has the molecular formula C14H26N2 and a molecular weight of 222.38 g/mol. Its IUPAC name is 1-(aminomethyl)-N-but-3-ynyl-4-ethylcycloheptan-1-amine.

Molecular Properties

Compound Name1-(aminomethyl)-N-but-3-ynyl-4-ethylcycloheptan-1-amine
PubChem CID116641005
Molecular FormulaC14H26N2
Molecular Weight222.38 g/mol
Exact Mass222.21
IUPAC Name1-(aminomethyl)-N-but-3-ynyl-4-ethylcycloheptan-1-amine
SMILESC#CCCNC1(CN)CCCC(CC)CC1
InChIInChI=1S/C14H26N2/c1-3-5-11-16-14(12-15)9-6-7-13(4-2)8-10-14/h1,13,16H,4-12,15H2,2H3
InChIKeySPMWWZMDRPHYFQ-UHFFFAOYSA-N
XLogP2.29
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.38
LogP ≤ 52.29
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-4-ethylcycloheptan-1-amine?
The IUPAC name of 1-(aminomethyl)-N-but-3-ynyl-4-ethylcycloheptan-1-amine (CID 116641005) is 1-(aminomethyl)-N-but-3-ynyl-4-ethylcycloheptan-1-amine.
What is the SMILES notation for 1-(aminomethyl)-N-but-3-ynyl-4-ethylcycloheptan-1-amine?
The canonical SMILES for 1-(aminomethyl)-N-but-3-ynyl-4-ethylcycloheptan-1-amine is C#CCCNC1(CN)CCCC(CC)CC1.
What is the InChIKey of 1-(aminomethyl)-N-but-3-ynyl-4-ethylcycloheptan-1-amine?
The InChIKey is SPMWWZMDRPHYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2/c1-3-5-11-16-14(12-15)9-6-7-13(4-2)8-10-14/h1,13,16H,4-12,15H2,2H3.
What are the key properties of 1-(aminomethyl)-N-but-3-ynyl-4-ethylcycloheptan-1-amine?
1-(aminomethyl)-N-but-3-ynyl-4-ethylcycloheptan-1-amine has a molecular weight of 222.38 g/mol, XLogP of 2.29, 5 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-4-ethylcycloheptan-1-amine is sourced from PubChem (CID 116641005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).