1-[3-chloro-5-(propylaminomethyl)-2-pyridinyl]-N,N,4-trimethylpyrrolidin-3-amine

C16H27ClN4 — CID 81465095

IUPAC1-[3-chloro-5-(propylaminomethyl)-2-pyridinyl]-N,N,4-trimethylpyrrolidin-3-amine
SMILESCCCNCc1cnc(N2CC(C)C(N(C)C)C2)c(Cl)c1
InChIInChI=1S/C16H27ClN4/c1-5-6-18-8-13-7-14(17)16(19-9-13)21-10-12(2)15(11-21)20(3)4/h7,9,12,15,18H,5-6,8,10-11H2,1-4H3
InChIKeyRCTCRHUHSGAROW-UHFFFAOYSA-N
MW310.87 g/mol
LogP2.62
Rot. Bonds6

About 1-[3-chloro-5-(propylaminomethyl)-2-pyridinyl]-N,N,4-trimethylpyrrolidin-3-amine

1-[3-chloro-5-(propylaminomethyl)-2-pyridinyl]-N,N,4-trimethylpyrrolidin-3-amine (PubChem CID 81465095) has the molecular formula C16H27ClN4 and a molecular weight of 310.87 g/mol. Its IUPAC name is 1-[3-chloro-5-(propylaminomethyl)-2-pyridinyl]-N,N,4-trimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[3-chloro-5-(propylaminomethyl)-2-pyridinyl]-N,N,4-trimethylpyrrolidin-3-amine
PubChem CID81465095
Molecular FormulaC16H27ClN4
Molecular Weight310.87 g/mol
Exact Mass310.19
IUPAC Name1-[3-chloro-5-(propylaminomethyl)-2-pyridinyl]-N,N,4-trimethylpyrrolidin-3-amine
SMILESCCCNCc1cnc(N2CC(C)C(N(C)C)C2)c(Cl)c1
InChIInChI=1S/C16H27ClN4/c1-5-6-18-8-13-7-14(17)16(19-9-13)21-10-12(2)15(11-21)20(3)4/h7,9,12,15,18H,5-6,8,10-11H2,1-4H3
InChIKeyRCTCRHUHSGAROW-UHFFFAOYSA-N
XLogP2.62
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 52.62
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 1-[3-chloro-5-(propylaminomethyl)-2-pyridinyl]-N,N,4-trimethylpyrrolidin-3-amine?
The IUPAC name of 1-[3-chloro-5-(propylaminomethyl)-2-pyridinyl]-N,N,4-trimethylpyrrolidin-3-amine (CID 81465095) is 1-[3-chloro-5-(propylaminomethyl)-2-pyridinyl]-N,N,4-trimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-[3-chloro-5-(propylaminomethyl)-2-pyridinyl]-N,N,4-trimethylpyrrolidin-3-amine?
The canonical SMILES for 1-[3-chloro-5-(propylaminomethyl)-2-pyridinyl]-N,N,4-trimethylpyrrolidin-3-amine is CCCNCc1cnc(N2CC(C)C(N(C)C)C2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-5-(propylaminomethyl)-2-pyridinyl]-N,N,4-trimethylpyrrolidin-3-amine?
The InChIKey is RCTCRHUHSGAROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN4/c1-5-6-18-8-13-7-14(17)16(19-9-13)21-10-12(2)15(11-21)20(3)4/h7,9,12,15,18H,5-6,8,10-11H2,1-4H3.
What are the key properties of 1-[3-chloro-5-(propylaminomethyl)-2-pyridinyl]-N,N,4-trimethylpyrrolidin-3-amine?
1-[3-chloro-5-(propylaminomethyl)-2-pyridinyl]-N,N,4-trimethylpyrrolidin-3-amine has a molecular weight of 310.87 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(propylaminomethyl)-2-pyridinyl]-N,N,4-trimethylpyrrolidin-3-amine is sourced from PubChem (CID 81465095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).