N-but-2-en-2-yl-N-methyl-2-methylidenehex-3-en-1-amine

C12H21N — CID 123609349

IUPACN-but-2-en-2-yl-N-methyl-2-methylidenehex-3-en-1-amine
SMILESC=C(C=CCC)CN(C)C(C)=CC
InChIInChI=1S/C12H21N/c1-6-8-9-11(3)10-13(5)12(4)7-2/h7-9H,3,6,10H2,1-2,4-5H3
InChIKeyURQFDALVMMEOPB-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.36
Rot. Bonds5

About N-but-2-en-2-yl-N-methyl-2-methylidenehex-3-en-1-amine

N-but-2-en-2-yl-N-methyl-2-methylidenehex-3-en-1-amine (PubChem CID 123609349) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is N-but-2-en-2-yl-N-methyl-2-methylidenehex-3-en-1-amine.

Molecular Properties

Compound NameN-but-2-en-2-yl-N-methyl-2-methylidenehex-3-en-1-amine
PubChem CID123609349
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC NameN-but-2-en-2-yl-N-methyl-2-methylidenehex-3-en-1-amine
SMILESC=C(C=CCC)CN(C)C(C)=CC
InChIInChI=1S/C12H21N/c1-6-8-9-11(3)10-13(5)12(4)7-2/h7-9H,3,6,10H2,1-2,4-5H3
InChIKeyURQFDALVMMEOPB-UHFFFAOYSA-N
XLogP3.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(3Z,5E,8Z)-5-fluoro-1,8-dimethyl-2-methylidene-1-azacycloundeca-3,5,8-triene
CID 89299112
N-ethenyl-7-methyl-N-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-amine
CID 123191642
2-N-(2-fluoroethyl)-2-N-hexa-3,5-dien-3-yl-6-N,6-N,3-trimethylhepta-1,3,5-triene-2,6-diamine
CID 123501893
(3E,5Z)-N-but-3-enyl-6-fluoro-N-methylhexa-1,3,5-trien-2-amine
CID 124175129
5-(difluoromethyl)-3-ethenyl-2-methylidene-1-[(E)-3-methylpent-2-en-2-yl]pyridine
CID 129083859

Frequently Asked Questions

What is the IUPAC name of N-but-2-en-2-yl-N-methyl-2-methylidenehex-3-en-1-amine?
The IUPAC name of N-but-2-en-2-yl-N-methyl-2-methylidenehex-3-en-1-amine (CID 123609349) is N-but-2-en-2-yl-N-methyl-2-methylidenehex-3-en-1-amine.
What is the SMILES notation for N-but-2-en-2-yl-N-methyl-2-methylidenehex-3-en-1-amine?
The canonical SMILES for N-but-2-en-2-yl-N-methyl-2-methylidenehex-3-en-1-amine is C=C(C=CCC)CN(C)C(C)=CC.
What is the InChIKey of N-but-2-en-2-yl-N-methyl-2-methylidenehex-3-en-1-amine?
The InChIKey is URQFDALVMMEOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-6-8-9-11(3)10-13(5)12(4)7-2/h7-9H,3,6,10H2,1-2,4-5H3.
What are the key properties of N-but-2-en-2-yl-N-methyl-2-methylidenehex-3-en-1-amine?
N-but-2-en-2-yl-N-methyl-2-methylidenehex-3-en-1-amine has a molecular weight of 179.31 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-en-2-yl-N-methyl-2-methylidenehex-3-en-1-amine is sourced from PubChem (CID 123609349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).