2-[4-[(1-methylpyrrol-3-yl)methyl]-1,4-diazepan-1-yl]ethanamine

C13H24N4 — CID 82476514

IUPAC2-[4-[(1-methylpyrrol-3-yl)methyl]-1,4-diazepan-1-yl]ethanamine
SMILESCn1ccc(CN2CCCN(CCN)CC2)c1
InChIInChI=1S/C13H24N4/c1-15-7-3-13(11-15)12-17-6-2-5-16(8-4-14)9-10-17/h3,7,11H,2,4-6,8-10,12,14H2,1H3
InChIKeyLHLHAFIDMMIKDF-UHFFFAOYSA-N
MW236.36 g/mol
LogP0.49
Rot. Bonds4

About 2-[4-[(1-methylpyrrol-3-yl)methyl]-1,4-diazepan-1-yl]ethanamine

2-[4-[(1-methylpyrrol-3-yl)methyl]-1,4-diazepan-1-yl]ethanamine (PubChem CID 82476514) has the molecular formula C13H24N4 and a molecular weight of 236.36 g/mol. Its IUPAC name is 2-[4-[(1-methylpyrrol-3-yl)methyl]-1,4-diazepan-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[(1-methylpyrrol-3-yl)methyl]-1,4-diazepan-1-yl]ethanamine
PubChem CID82476514
Molecular FormulaC13H24N4
Molecular Weight236.36 g/mol
Exact Mass236.20
IUPAC Name2-[4-[(1-methylpyrrol-3-yl)methyl]-1,4-diazepan-1-yl]ethanamine
SMILESCn1ccc(CN2CCCN(CCN)CC2)c1
InChIInChI=1S/C13H24N4/c1-15-7-3-13(11-15)12-17-6-2-5-16(8-4-14)9-10-17/h3,7,11H,2,4-6,8-10,12,14H2,1H3
InChIKeyLHLHAFIDMMIKDF-UHFFFAOYSA-N
XLogP0.49
TPSA37.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[(1-methylpyrrol-3-yl)methyl]-1,4-diazepan-1-yl]propanoic acid
CID 82486745
2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanamine
CID 62127922
1-[(1-methylpyrrol-3-yl)methyl]piperazine
CID 82280746
[3-methyl-1-[(1-methylpyrrol-3-yl)methyl]piperidin-3-yl]methanol
CID 115882916
2-[4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]ethanamine
CID 134406832
2-[4-(3,4-dihydro-2H-chromen-6-ylmethyl)piperazin-1-yl]ethanamine
CID 98019620
1-(4-benzylpiperazin-1-yl)-2-(1-methylpyrrol-3-yl)ethanone
CID 110768949
2-[4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanamine
CID 64801952
4-[4-[(5-methyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]butan-1-amine
CID 102880564
1-(2-chloroethyl)-4-[(3-chloro-4-fluorophenyl)methyl]-1,4-diazepane
CID 103041322
1-(2-bromoethyl)-4-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 80667202
3-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
CID 43251514

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-methylpyrrol-3-yl)methyl]-1,4-diazepan-1-yl]ethanamine?
The IUPAC name of 2-[4-[(1-methylpyrrol-3-yl)methyl]-1,4-diazepan-1-yl]ethanamine (CID 82476514) is 2-[4-[(1-methylpyrrol-3-yl)methyl]-1,4-diazepan-1-yl]ethanamine.
What is the SMILES notation for 2-[4-[(1-methylpyrrol-3-yl)methyl]-1,4-diazepan-1-yl]ethanamine?
The canonical SMILES for 2-[4-[(1-methylpyrrol-3-yl)methyl]-1,4-diazepan-1-yl]ethanamine is Cn1ccc(CN2CCCN(CCN)CC2)c1.
What is the InChIKey of 2-[4-[(1-methylpyrrol-3-yl)methyl]-1,4-diazepan-1-yl]ethanamine?
The InChIKey is LHLHAFIDMMIKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4/c1-15-7-3-13(11-15)12-17-6-2-5-16(8-4-14)9-10-17/h3,7,11H,2,4-6,8-10,12,14H2,1H3.
What are the key properties of 2-[4-[(1-methylpyrrol-3-yl)methyl]-1,4-diazepan-1-yl]ethanamine?
2-[4-[(1-methylpyrrol-3-yl)methyl]-1,4-diazepan-1-yl]ethanamine has a molecular weight of 236.36 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-methylpyrrol-3-yl)methyl]-1,4-diazepan-1-yl]ethanamine is sourced from PubChem (CID 82476514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).