[3-chloro-6-(2,4-dimethyl-1,4-diazepan-1-yl)-2-pyridinyl]methanamine

C13H21ClN4 — CID 114087664

IUPAC[3-chloro-6-(2,4-dimethyl-1,4-diazepan-1-yl)-2-pyridinyl]methanamine
SMILESCC1CN(C)CCCN1c1ccc(Cl)c(CN)n1
InChIInChI=1S/C13H21ClN4/c1-10-9-17(2)6-3-7-18(10)13-5-4-11(14)12(8-15)16-13/h4-5,10H,3,6-9,15H2,1-2H3
InChIKeyMFBCUSWAAUBUBA-UHFFFAOYSA-N
MW268.79 g/mol
LogP1.72
Rot. Bonds2

About [3-chloro-6-(2,4-dimethyl-1,4-diazepan-1-yl)-2-pyridinyl]methanamine

[3-chloro-6-(2,4-dimethyl-1,4-diazepan-1-yl)-2-pyridinyl]methanamine (PubChem CID 114087664) has the molecular formula C13H21ClN4 and a molecular weight of 268.79 g/mol. Its IUPAC name is [3-chloro-6-(2,4-dimethyl-1,4-diazepan-1-yl)-2-pyridinyl]methanamine.

Molecular Properties

Compound Name[3-chloro-6-(2,4-dimethyl-1,4-diazepan-1-yl)-2-pyridinyl]methanamine
PubChem CID114087664
Molecular FormulaC13H21ClN4
Molecular Weight268.79 g/mol
Exact Mass268.15
IUPAC Name[3-chloro-6-(2,4-dimethyl-1,4-diazepan-1-yl)-2-pyridinyl]methanamine
SMILESCC1CN(C)CCCN1c1ccc(Cl)c(CN)n1
InChIInChI=1S/C13H21ClN4/c1-10-9-17(2)6-3-7-18(10)13-5-4-11(14)12(8-15)16-13/h4-5,10H,3,6-9,15H2,1-2H3
InChIKeyMFBCUSWAAUBUBA-UHFFFAOYSA-N
XLogP1.72
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-6-(2,4-dimethyl-1,4-diazepan-1-yl)-2-pyridinyl]methanamine?
The IUPAC name of [3-chloro-6-(2,4-dimethyl-1,4-diazepan-1-yl)-2-pyridinyl]methanamine (CID 114087664) is [3-chloro-6-(2,4-dimethyl-1,4-diazepan-1-yl)-2-pyridinyl]methanamine.
What is the SMILES notation for [3-chloro-6-(2,4-dimethyl-1,4-diazepan-1-yl)-2-pyridinyl]methanamine?
The canonical SMILES for [3-chloro-6-(2,4-dimethyl-1,4-diazepan-1-yl)-2-pyridinyl]methanamine is CC1CN(C)CCCN1c1ccc(Cl)c(CN)n1.
What is the InChIKey of [3-chloro-6-(2,4-dimethyl-1,4-diazepan-1-yl)-2-pyridinyl]methanamine?
The InChIKey is MFBCUSWAAUBUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4/c1-10-9-17(2)6-3-7-18(10)13-5-4-11(14)12(8-15)16-13/h4-5,10H,3,6-9,15H2,1-2H3.
What are the key properties of [3-chloro-6-(2,4-dimethyl-1,4-diazepan-1-yl)-2-pyridinyl]methanamine?
[3-chloro-6-(2,4-dimethyl-1,4-diazepan-1-yl)-2-pyridinyl]methanamine has a molecular weight of 268.79 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-6-(2,4-dimethyl-1,4-diazepan-1-yl)-2-pyridinyl]methanamine is sourced from PubChem (CID 114087664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).