1-cyclobutyl-N-ethylhex-4-yn-1-amine

C12H21N — CID 104805822

IUPAC1-cyclobutyl-N-ethylhex-4-yn-1-amine
SMILESCC#CCCC(NCC)C1CCC1
InChIInChI=1S/C12H21N/c1-3-5-6-10-12(13-4-2)11-8-7-9-11/h11-13H,4,6-10H2,1-2H3
InChIKeyRWXRWJAVAAFTTB-UHFFFAOYSA-N
MW179.31 g/mol
LogP2.57
Rot. Bonds5

About 1-cyclobutyl-N-ethylhex-4-yn-1-amine

1-cyclobutyl-N-ethylhex-4-yn-1-amine (PubChem CID 104805822) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 1-cyclobutyl-N-ethylhex-4-yn-1-amine.

Molecular Properties

Compound Name1-cyclobutyl-N-ethylhex-4-yn-1-amine
PubChem CID104805822
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name1-cyclobutyl-N-ethylhex-4-yn-1-amine
SMILESCC#CCCC(NCC)C1CCC1
InChIInChI=1S/C12H21N/c1-3-5-6-10-12(13-4-2)11-8-7-9-11/h11-13H,4,6-10H2,1-2H3
InChIKeyRWXRWJAVAAFTTB-UHFFFAOYSA-N
XLogP2.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-1-(4-propan-2-ylcyclohexyl)hex-4-yn-1-amine
CID 104806072
1-cyclobutyl-N-ethylpent-3-yn-1-amine
CID 64986404
1-cyclobutyl-N-methylhex-4-yn-1-amine
CID 104805821
1-cyclobutyl-N-ethylpent-4-yn-1-amine
CID 64987162
N-ethyl-1-(3-tricyclo[3.2.1.02,4]octanyl)hex-4-yn-1-amine
CID 114097394
N-ethyl-1-(5-methyloxolan-2-yl)hex-4-yn-1-amine
CID 105037340
1-cyclobutylhex-4-yn-1-amine
CID 104805819
1-cyclobutyl-N-ethylundecan-1-amine
CID 64986983
N-ethyl-1-(3-methyl-1,4-dithian-2-yl)hex-4-yn-1-amine
CID 104807202
1,2-di(cyclobutyl)-N-ethylethanamine
CID 65456991
1-cyclopentyl-N-ethyl-4,4,4-trifluorobutan-1-amine
CID 64565156
3-cycloheptyl-1-cyclopropyl-N-ethylpropan-1-amine
CID 82924608

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-N-ethylhex-4-yn-1-amine?
The IUPAC name of 1-cyclobutyl-N-ethylhex-4-yn-1-amine (CID 104805822) is 1-cyclobutyl-N-ethylhex-4-yn-1-amine.
What is the SMILES notation for 1-cyclobutyl-N-ethylhex-4-yn-1-amine?
The canonical SMILES for 1-cyclobutyl-N-ethylhex-4-yn-1-amine is CC#CCCC(NCC)C1CCC1.
What is the InChIKey of 1-cyclobutyl-N-ethylhex-4-yn-1-amine?
The InChIKey is RWXRWJAVAAFTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-3-5-6-10-12(13-4-2)11-8-7-9-11/h11-13H,4,6-10H2,1-2H3.
What are the key properties of 1-cyclobutyl-N-ethylhex-4-yn-1-amine?
1-cyclobutyl-N-ethylhex-4-yn-1-amine has a molecular weight of 179.31 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-N-ethylhex-4-yn-1-amine is sourced from PubChem (CID 104805822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).