N'-[(2-chloro-3-pyridinyl)methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine

C13H22ClN3 — CID 62469659

IUPACN'-[(2-chloro-3-pyridinyl)methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
SMILESCCCN(CCN(C)C)Cc1cccnc1Cl
InChIInChI=1S/C13H22ClN3/c1-4-8-17(10-9-16(2)3)11-12-6-5-7-15-13(12)14/h5-7H,4,8-11H2,1-3H3
InChIKeyWANBHHDPFHSZRH-UHFFFAOYSA-N
MW255.79 g/mol
LogP2.51
Rot. Bonds7

About N'-[(2-chloro-3-pyridinyl)methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine

N'-[(2-chloro-3-pyridinyl)methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine (PubChem CID 62469659) has the molecular formula C13H22ClN3 and a molecular weight of 255.79 g/mol. Its IUPAC name is N'-[(2-chloro-3-pyridinyl)methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(2-chloro-3-pyridinyl)methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
PubChem CID62469659
Molecular FormulaC13H22ClN3
Molecular Weight255.79 g/mol
Exact Mass255.15
IUPAC NameN'-[(2-chloro-3-pyridinyl)methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
SMILESCCCN(CCN(C)C)Cc1cccnc1Cl
InChIInChI=1S/C13H22ClN3/c1-4-8-17(10-9-16(2)3)11-12-6-5-7-15-13(12)14/h5-7H,4,8-11H2,1-3H3
InChIKeyWANBHHDPFHSZRH-UHFFFAOYSA-N
XLogP2.51
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(2-chloro-3-pyridinyl)methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine?
The IUPAC name of N'-[(2-chloro-3-pyridinyl)methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine (CID 62469659) is N'-[(2-chloro-3-pyridinyl)methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine.
What is the SMILES notation for N'-[(2-chloro-3-pyridinyl)methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine?
The canonical SMILES for N'-[(2-chloro-3-pyridinyl)methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine is CCCN(CCN(C)C)Cc1cccnc1Cl.
What is the InChIKey of N'-[(2-chloro-3-pyridinyl)methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine?
The InChIKey is WANBHHDPFHSZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3/c1-4-8-17(10-9-16(2)3)11-12-6-5-7-15-13(12)14/h5-7H,4,8-11H2,1-3H3.
What are the key properties of N'-[(2-chloro-3-pyridinyl)methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine?
N'-[(2-chloro-3-pyridinyl)methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine has a molecular weight of 255.79 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-chloro-3-pyridinyl)methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine is sourced from PubChem (CID 62469659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).