N-[[5-bromo-2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]ethanamine

C14H23BrN4 — CID 62279135

IUPACN-[[5-bromo-2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1cc(Br)cnc1N1CCCN(C)CC1
InChIInChI=1S/C14H23BrN4/c1-3-16-10-12-9-13(15)11-17-14(12)19-6-4-5-18(2)7-8-19/h9,11,16H,3-8,10H2,1-2H3
InChIKeyCHJNEOZFIIHYSJ-UHFFFAOYSA-N
MW327.27 g/mol
LogP2.10
Rot. Bonds4

About N-[[5-bromo-2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]ethanamine

N-[[5-bromo-2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]ethanamine (PubChem CID 62279135) has the molecular formula C14H23BrN4 and a molecular weight of 327.27 g/mol. Its IUPAC name is N-[[5-bromo-2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-bromo-2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]ethanamine
PubChem CID62279135
Molecular FormulaC14H23BrN4
Molecular Weight327.27 g/mol
Exact Mass326.11
IUPAC NameN-[[5-bromo-2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1cc(Br)cnc1N1CCCN(C)CC1
InChIInChI=1S/C14H23BrN4/c1-3-16-10-12-9-13(15)11-17-14(12)19-6-4-5-18(2)7-8-19/h9,11,16H,3-8,10H2,1-2H3
InChIKeyCHJNEOZFIIHYSJ-UHFFFAOYSA-N
XLogP2.10
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]ethanamine?
The IUPAC name of N-[[5-bromo-2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]ethanamine (CID 62279135) is N-[[5-bromo-2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-bromo-2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]ethanamine?
The canonical SMILES for N-[[5-bromo-2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]ethanamine is CCNCc1cc(Br)cnc1N1CCCN(C)CC1.
What is the InChIKey of N-[[5-bromo-2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]ethanamine?
The InChIKey is CHJNEOZFIIHYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4/c1-3-16-10-12-9-13(15)11-17-14(12)19-6-4-5-18(2)7-8-19/h9,11,16H,3-8,10H2,1-2H3.
What are the key properties of N-[[5-bromo-2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]ethanamine?
N-[[5-bromo-2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]ethanamine has a molecular weight of 327.27 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 62279135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).