4-[4-[(5-methyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]butan-1-amine

C16H28N4 — CID 102880564

IUPAC4-[4-[(5-methyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]butan-1-amine
SMILESCc1cncc(CN2CCCN(CCCCN)CC2)c1
InChIInChI=1S/C16H28N4/c1-15-11-16(13-18-12-15)14-20-8-4-7-19(9-10-20)6-3-2-5-17/h11-13H,2-10,14,17H2,1H3
InChIKeyMWLKFBUFVYVTHJ-UHFFFAOYSA-N
MW276.43 g/mol
LogP1.64
Rot. Bonds6

About 4-[4-[(5-methyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]butan-1-amine

4-[4-[(5-methyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]butan-1-amine (PubChem CID 102880564) has the molecular formula C16H28N4 and a molecular weight of 276.43 g/mol. Its IUPAC name is 4-[4-[(5-methyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[4-[(5-methyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]butan-1-amine
PubChem CID102880564
Molecular FormulaC16H28N4
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC Name4-[4-[(5-methyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]butan-1-amine
SMILESCc1cncc(CN2CCCN(CCCCN)CC2)c1
InChIInChI=1S/C16H28N4/c1-15-11-16(13-18-12-15)14-20-8-4-7-19(9-10-20)6-3-2-5-17/h11-13H,2-10,14,17H2,1H3
InChIKeyMWLKFBUFVYVTHJ-UHFFFAOYSA-N
XLogP1.64
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-methyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]butan-1-amine?
The IUPAC name of 4-[4-[(5-methyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]butan-1-amine (CID 102880564) is 4-[4-[(5-methyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]butan-1-amine.
What is the SMILES notation for 4-[4-[(5-methyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]butan-1-amine?
The canonical SMILES for 4-[4-[(5-methyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]butan-1-amine is Cc1cncc(CN2CCCN(CCCCN)CC2)c1.
What is the InChIKey of 4-[4-[(5-methyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]butan-1-amine?
The InChIKey is MWLKFBUFVYVTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4/c1-15-11-16(13-18-12-15)14-20-8-4-7-19(9-10-20)6-3-2-5-17/h11-13H,2-10,14,17H2,1H3.
What are the key properties of 4-[4-[(5-methyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]butan-1-amine?
4-[4-[(5-methyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]butan-1-amine has a molecular weight of 276.43 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-methyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]butan-1-amine is sourced from PubChem (CID 102880564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).