2-N-[(5-chloro-2-pyridinyl)methyl]-1-N-(2-methoxyethyl)propane-1,2-diamine

C12H20ClN3O — CID 113407636

IUPAC2-N-[(5-chloro-2-pyridinyl)methyl]-1-N-(2-methoxyethyl)propane-1,2-diamine
SMILESCOCCNCC(C)NCc1ccc(Cl)cn1
InChIInChI=1S/C12H20ClN3O/c1-10(7-14-5-6-17-2)15-9-12-4-3-11(13)8-16-12/h3-4,8,10,14-15H,5-7,9H2,1-2H3
InChIKeySIPUTWSGHNZPTM-UHFFFAOYSA-N
MW257.76 g/mol
LogP1.45
Rot. Bonds8

About 2-N-[(5-chloro-2-pyridinyl)methyl]-1-N-(2-methoxyethyl)propane-1,2-diamine

2-N-[(5-chloro-2-pyridinyl)methyl]-1-N-(2-methoxyethyl)propane-1,2-diamine (PubChem CID 113407636) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 2-N-[(5-chloro-2-pyridinyl)methyl]-1-N-(2-methoxyethyl)propane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(5-chloro-2-pyridinyl)methyl]-1-N-(2-methoxyethyl)propane-1,2-diamine
PubChem CID113407636
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name2-N-[(5-chloro-2-pyridinyl)methyl]-1-N-(2-methoxyethyl)propane-1,2-diamine
SMILESCOCCNCC(C)NCc1ccc(Cl)cn1
InChIInChI=1S/C12H20ClN3O/c1-10(7-14-5-6-17-2)15-9-12-4-3-11(13)8-16-12/h3-4,8,10,14-15H,5-7,9H2,1-2H3
InChIKeySIPUTWSGHNZPTM-UHFFFAOYSA-N
XLogP1.45
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-(2-methoxyethyl)-2-N-(pyrimidin-2-ylmethyl)propane-1,2-diamine
CID 114553103
(1R)-N-[(5-chloro-2-pyridinyl)methyl]-1-pyrimidin-2-ylethanamine
CID 156830628
(1S)-N-[(5-chloro-2-pyridinyl)methyl]-1-pyrimidin-2-ylethanamine
CID 156830681
N-[(5-chloro-2-pyridinyl)methyl]heptan-2-amine
CID 115906670
3-[(5-chloro-2-pyridinyl)methylamino]-N-methylbutanamide
CID 115906699
2-methoxy-N-[(5-methoxy-2-pyridinyl)methyl]ethanamine
CID 79794826
(2S)-4-(5-chloro-2-pyridinyl)-N-ethylbutan-2-amine;hydrochloride
CID 158480549
N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-2-methylpropan-1-amine
CID 115876783
2-N-[(5-fluoro-3-pyridinyl)methyl]-1-N-(2-methoxyethyl)propane-1,2-diamine
CID 113452860
N-[(5-chloro-2-pyridinyl)methyl]-2-methylpentan-1-amine
CID 115908938
1-N-(2-methoxyethyl)-2-N-[(3-methoxythiophen-2-yl)methyl]propane-1,2-diamine
CID 113407643
N-[(5-chloro-2-pyridinyl)methyl]-1-(1,3-thiazol-5-yl)ethanamine
CID 115906661

Frequently Asked Questions

What is the IUPAC name of 2-N-[(5-chloro-2-pyridinyl)methyl]-1-N-(2-methoxyethyl)propane-1,2-diamine?
The IUPAC name of 2-N-[(5-chloro-2-pyridinyl)methyl]-1-N-(2-methoxyethyl)propane-1,2-diamine (CID 113407636) is 2-N-[(5-chloro-2-pyridinyl)methyl]-1-N-(2-methoxyethyl)propane-1,2-diamine.
What is the SMILES notation for 2-N-[(5-chloro-2-pyridinyl)methyl]-1-N-(2-methoxyethyl)propane-1,2-diamine?
The canonical SMILES for 2-N-[(5-chloro-2-pyridinyl)methyl]-1-N-(2-methoxyethyl)propane-1,2-diamine is COCCNCC(C)NCc1ccc(Cl)cn1.
What is the InChIKey of 2-N-[(5-chloro-2-pyridinyl)methyl]-1-N-(2-methoxyethyl)propane-1,2-diamine?
The InChIKey is SIPUTWSGHNZPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-10(7-14-5-6-17-2)15-9-12-4-3-11(13)8-16-12/h3-4,8,10,14-15H,5-7,9H2,1-2H3.
What are the key properties of 2-N-[(5-chloro-2-pyridinyl)methyl]-1-N-(2-methoxyethyl)propane-1,2-diamine?
2-N-[(5-chloro-2-pyridinyl)methyl]-1-N-(2-methoxyethyl)propane-1,2-diamine has a molecular weight of 257.76 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(5-chloro-2-pyridinyl)methyl]-1-N-(2-methoxyethyl)propane-1,2-diamine is sourced from PubChem (CID 113407636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).