N-[[3-chloro-6-(3,3,4-trimethylpiperazin-1-yl)-2-pyridinyl]methyl]propan-1-amine

C16H27ClN4 — CID 63619428

IUPACN-[[3-chloro-6-(3,3,4-trimethylpiperazin-1-yl)-2-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1nc(N2CCN(C)C(C)(C)C2)ccc1Cl
InChIInChI=1S/C16H27ClN4/c1-5-8-18-11-14-13(17)6-7-15(19-14)21-10-9-20(4)16(2,3)12-21/h6-7,18H,5,8-12H2,1-4H3
InChIKeyDIWPICMTKCVDFW-UHFFFAOYSA-N
MW310.87 g/mol
LogP2.77
Rot. Bonds5

About N-[[3-chloro-6-(3,3,4-trimethylpiperazin-1-yl)-2-pyridinyl]methyl]propan-1-amine

N-[[3-chloro-6-(3,3,4-trimethylpiperazin-1-yl)-2-pyridinyl]methyl]propan-1-amine (PubChem CID 63619428) has the molecular formula C16H27ClN4 and a molecular weight of 310.87 g/mol. Its IUPAC name is N-[[3-chloro-6-(3,3,4-trimethylpiperazin-1-yl)-2-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-chloro-6-(3,3,4-trimethylpiperazin-1-yl)-2-pyridinyl]methyl]propan-1-amine
PubChem CID63619428
Molecular FormulaC16H27ClN4
Molecular Weight310.87 g/mol
Exact Mass310.19
IUPAC NameN-[[3-chloro-6-(3,3,4-trimethylpiperazin-1-yl)-2-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1nc(N2CCN(C)C(C)(C)C2)ccc1Cl
InChIInChI=1S/C16H27ClN4/c1-5-8-18-11-14-13(17)6-7-15(19-14)21-10-9-20(4)16(2,3)12-21/h6-7,18H,5,8-12H2,1-4H3
InChIKeyDIWPICMTKCVDFW-UHFFFAOYSA-N
XLogP2.77
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 52.77
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 N-[[3-chloro-6-(3,3,4-trimethylpiperazin-1-yl)-2-pyridinyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-chloro-6-(3,3,4-trimethylpiperazin-1-yl)-2-pyridinyl]methyl]propan-1-amine (CID 63619428) is N-[[3-chloro-6-(3,3,4-trimethylpiperazin-1-yl)-2-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-chloro-6-(3,3,4-trimethylpiperazin-1-yl)-2-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-chloro-6-(3,3,4-trimethylpiperazin-1-yl)-2-pyridinyl]methyl]propan-1-amine is CCCNCc1nc(N2CCN(C)C(C)(C)C2)ccc1Cl.
What is the InChIKey of N-[[3-chloro-6-(3,3,4-trimethylpiperazin-1-yl)-2-pyridinyl]methyl]propan-1-amine?
The InChIKey is DIWPICMTKCVDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN4/c1-5-8-18-11-14-13(17)6-7-15(19-14)21-10-9-20(4)16(2,3)12-21/h6-7,18H,5,8-12H2,1-4H3.
What are the key properties of N-[[3-chloro-6-(3,3,4-trimethylpiperazin-1-yl)-2-pyridinyl]methyl]propan-1-amine?
N-[[3-chloro-6-(3,3,4-trimethylpiperazin-1-yl)-2-pyridinyl]methyl]propan-1-amine has a molecular weight of 310.87 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-6-(3,3,4-trimethylpiperazin-1-yl)-2-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 63619428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).