1-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine

C16H31N3 — CID 79604993

IUPAC1-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
SMILESCCn1c(C)cc(CNCC(C(C)C)N(C)C)c1C
InChIInChI=1S/C16H31N3/c1-8-19-13(4)9-15(14(19)5)10-17-11-16(12(2)3)18(6)7/h9,12,16-17H,8,10-11H2,1-7H3
InChIKeyWRHAHKZTGPCFBM-UHFFFAOYSA-N
MW265.44 g/mol
LogP2.80
Rot. Bonds7

About 1-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine

1-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine (PubChem CID 79604993) has the molecular formula C16H31N3 and a molecular weight of 265.44 g/mol. Its IUPAC name is 1-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
PubChem CID79604993
Molecular FormulaC16H31N3
Molecular Weight265.44 g/mol
Exact Mass265.25
IUPAC Name1-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
SMILESCCn1c(C)cc(CNCC(C(C)C)N(C)C)c1C
InChIInChI=1S/C16H31N3/c1-8-19-13(4)9-15(14(19)5)10-17-11-16(12(2)3)18(6)7/h9,12,16-17H,8,10-11H2,1-7H3
InChIKeyWRHAHKZTGPCFBM-UHFFFAOYSA-N
XLogP2.80
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine?
The IUPAC name of 1-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine (CID 79604993) is 1-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine.
What is the SMILES notation for 1-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine?
The canonical SMILES for 1-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine is CCn1c(C)cc(CNCC(C(C)C)N(C)C)c1C.
What is the InChIKey of 1-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine?
The InChIKey is WRHAHKZTGPCFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3/c1-8-19-13(4)9-15(14(19)5)10-17-11-16(12(2)3)18(6)7/h9,12,16-17H,8,10-11H2,1-7H3.
What are the key properties of 1-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine?
1-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine has a molecular weight of 265.44 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine is sourced from PubChem (CID 79604993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).