N'-[(1-ethylpyrrol-2-yl)methyl]butane-1,4-diamine

C11H21N3 — CID 66411172

IUPACN'-[(1-ethylpyrrol-2-yl)methyl]butane-1,4-diamine
SMILESCCn1cccc1CNCCCCN
InChIInChI=1S/C11H21N3/c1-2-14-9-5-6-11(14)10-13-8-4-3-7-12/h5-6,9,13H,2-4,7-8,10,12H2,1H3
InChIKeyKMMCDOCFBIUORO-UHFFFAOYSA-N
MW195.31 g/mol
LogP1.34
Rot. Bonds7

About N'-[(1-ethylpyrrol-2-yl)methyl]butane-1,4-diamine

N'-[(1-ethylpyrrol-2-yl)methyl]butane-1,4-diamine (PubChem CID 66411172) has the molecular formula C11H21N3 and a molecular weight of 195.31 g/mol. Its IUPAC name is N'-[(1-ethylpyrrol-2-yl)methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(1-ethylpyrrol-2-yl)methyl]butane-1,4-diamine
PubChem CID66411172
Molecular FormulaC11H21N3
Molecular Weight195.31 g/mol
Exact Mass195.17
IUPAC NameN'-[(1-ethylpyrrol-2-yl)methyl]butane-1,4-diamine
SMILESCCn1cccc1CNCCCCN
InChIInChI=1S/C11H21N3/c1-2-14-9-5-6-11(14)10-13-8-4-3-7-12/h5-6,9,13H,2-4,7-8,10,12H2,1H3
InChIKeyKMMCDOCFBIUORO-UHFFFAOYSA-N
XLogP1.34
TPSA42.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.34
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

3-[(1-ethylpyrrol-2-yl)methylamino]propane-1-sulfonamide
CID 66443623
N-[(1-ethylpyrrol-2-yl)methyl]-3-methylsulfanylpropan-1-amine
CID 66444811
N-[(1-ethylpyrrol-2-yl)methyl]-3-phenoxypropan-1-amine
CID 66444605
N-[(1-ethylpyrrol-2-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 66411888
N-[(1-propylpyrrol-2-yl)methyl]pentan-1-amine
CID 66411473
N-[(1-ethylpyrrol-2-yl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 66411495
N-[(1-ethylpyrrol-2-yl)methyl]-2-methylsulfonylethanamine
CID 66411958
N-[2-[(1-ethylpyrrol-2-yl)methylamino]ethyl]acetamide
CID 66411108
N-[(1-ethylpyrrol-2-yl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79353222
N-[(1-ethylpyrrol-2-yl)methyl]-2-thiophen-2-ylethanamine
CID 66411681
1-[(1-ethylpyrrol-2-yl)methylamino]propan-2-ol
CID 66411513
N-[(1-ethylpyrrol-2-yl)methyl]-2-imidazol-1-ylethanamine
CID 66413353

Frequently Asked Questions

What is the IUPAC name of N'-[(1-ethylpyrrol-2-yl)methyl]butane-1,4-diamine?
The IUPAC name of N'-[(1-ethylpyrrol-2-yl)methyl]butane-1,4-diamine (CID 66411172) is N'-[(1-ethylpyrrol-2-yl)methyl]butane-1,4-diamine.
What is the SMILES notation for N'-[(1-ethylpyrrol-2-yl)methyl]butane-1,4-diamine?
The canonical SMILES for N'-[(1-ethylpyrrol-2-yl)methyl]butane-1,4-diamine is CCn1cccc1CNCCCCN.
What is the InChIKey of N'-[(1-ethylpyrrol-2-yl)methyl]butane-1,4-diamine?
The InChIKey is KMMCDOCFBIUORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3/c1-2-14-9-5-6-11(14)10-13-8-4-3-7-12/h5-6,9,13H,2-4,7-8,10,12H2,1H3.
What are the key properties of N'-[(1-ethylpyrrol-2-yl)methyl]butane-1,4-diamine?
N'-[(1-ethylpyrrol-2-yl)methyl]butane-1,4-diamine has a molecular weight of 195.31 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1-ethylpyrrol-2-yl)methyl]butane-1,4-diamine is sourced from PubChem (CID 66411172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).