N'-[1-(1-methylpiperidin-3-yl)ethyl]butane-1,4-diamine

C12H27N3 — CID 60896171

IUPACN'-[1-(1-methylpiperidin-3-yl)ethyl]butane-1,4-diamine
SMILESCC(NCCCCN)C1CCCN(C)C1
InChIInChI=1S/C12H27N3/c1-11(14-8-4-3-7-13)12-6-5-9-15(2)10-12/h11-12,14H,3-10,13H2,1-2H3
InChIKeyWEXLABRSYDYHQW-UHFFFAOYSA-N
MW213.37 g/mol
LogP1.05
Rot. Bonds6

About N'-[1-(1-methylpiperidin-3-yl)ethyl]butane-1,4-diamine

N'-[1-(1-methylpiperidin-3-yl)ethyl]butane-1,4-diamine (PubChem CID 60896171) has the molecular formula C12H27N3 and a molecular weight of 213.37 g/mol. Its IUPAC name is N'-[1-(1-methylpiperidin-3-yl)ethyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[1-(1-methylpiperidin-3-yl)ethyl]butane-1,4-diamine
PubChem CID60896171
Molecular FormulaC12H27N3
Molecular Weight213.37 g/mol
Exact Mass213.22
IUPAC NameN'-[1-(1-methylpiperidin-3-yl)ethyl]butane-1,4-diamine
SMILESCC(NCCCCN)C1CCCN(C)C1
InChIInChI=1S/C12H27N3/c1-11(14-8-4-3-7-13)12-6-5-9-15(2)10-12/h11-12,14H,3-10,13H2,1-2H3
InChIKeyWEXLABRSYDYHQW-UHFFFAOYSA-N
XLogP1.05
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.37
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[1-(1-methylpiperidin-3-yl)ethyl]pentan-1-amine
CID 61044364
N-[1-(1-methylpiperidin-3-yl)ethyl]hex-5-yn-1-amine
CID 103903615
1-(1-methylpiperidin-3-yl)-N-(2-pyrrolidin-1-ylethyl)ethanamine
CID 43308264
N-[3-[1-(1-methylpiperidin-3-yl)ethylamino]propyl]methanesulfonamide
CID 103776667
1-(1-methylpiperidin-3-yl)butane-1,4-diamine
CID 116933806
N'-[1-(1-methylpiperidin-4-yl)ethyl]propane-1,3-diamine
CID 60890086
N'-[1-(1-propylpiperidin-4-yl)ethyl]butane-1,4-diamine
CID 60893438
2,3-dimethyl-N-[1-(1-methylpiperidin-3-yl)ethyl]butan-1-amine
CID 64571082
N-[(2,2-dimethylcyclopropyl)methyl]-1-(1-methylpiperidin-3-yl)ethanamine
CID 103902104
2,2,3,3-tetrafluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]propan-1-amine
CID 114168984
2-[1-(1-methylpiperidin-3-yl)ethylamino]acetamide
CID 43307274
N-[1-(1-propylpiperidin-3-yl)ethyl]pentan-1-amine
CID 43307476

Frequently Asked Questions

What is the IUPAC name of N'-[1-(1-methylpiperidin-3-yl)ethyl]butane-1,4-diamine?
The IUPAC name of N'-[1-(1-methylpiperidin-3-yl)ethyl]butane-1,4-diamine (CID 60896171) is N'-[1-(1-methylpiperidin-3-yl)ethyl]butane-1,4-diamine.
What is the SMILES notation for N'-[1-(1-methylpiperidin-3-yl)ethyl]butane-1,4-diamine?
The canonical SMILES for N'-[1-(1-methylpiperidin-3-yl)ethyl]butane-1,4-diamine is CC(NCCCCN)C1CCCN(C)C1.
What is the InChIKey of N'-[1-(1-methylpiperidin-3-yl)ethyl]butane-1,4-diamine?
The InChIKey is WEXLABRSYDYHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3/c1-11(14-8-4-3-7-13)12-6-5-9-15(2)10-12/h11-12,14H,3-10,13H2,1-2H3.
What are the key properties of N'-[1-(1-methylpiperidin-3-yl)ethyl]butane-1,4-diamine?
N'-[1-(1-methylpiperidin-3-yl)ethyl]butane-1,4-diamine has a molecular weight of 213.37 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(1-methylpiperidin-3-yl)ethyl]butane-1,4-diamine is sourced from PubChem (CID 60896171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).