N-[(3-chloro-4-pyridinyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine

C13H22ClN3 — CID 106045751

IUPACN-[(3-chloro-4-pyridinyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
SMILESCC(C)N(C)CCCNCc1ccncc1Cl
InChIInChI=1S/C13H22ClN3/c1-11(2)17(3)8-4-6-15-9-12-5-7-16-10-13(12)14/h5,7,10-11,15H,4,6,8-9H2,1-3H3
InChIKeyLJMKMCBIACQMDJ-UHFFFAOYSA-N
MW255.79 g/mol
LogP2.55
Rot. Bonds7

About N-[(3-chloro-4-pyridinyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine

N-[(3-chloro-4-pyridinyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine (PubChem CID 106045751) has the molecular formula C13H22ClN3 and a molecular weight of 255.79 g/mol. Its IUPAC name is N-[(3-chloro-4-pyridinyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(3-chloro-4-pyridinyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
PubChem CID106045751
Molecular FormulaC13H22ClN3
Molecular Weight255.79 g/mol
Exact Mass255.15
IUPAC NameN-[(3-chloro-4-pyridinyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
SMILESCC(C)N(C)CCCNCc1ccncc1Cl
InChIInChI=1S/C13H22ClN3/c1-11(2)17(3)8-4-6-15-9-12-5-7-16-10-13(12)14/h5,7,10-11,15H,4,6,8-9H2,1-3H3
InChIKeyLJMKMCBIACQMDJ-UHFFFAOYSA-N
XLogP2.55
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(isoquinolin-5-ylmethyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 62823909
5-chloro-N-[(3-chloro-4-pyridinyl)methyl]pentan-1-amine
CID 107319957
2-N-[(3-chloro-4-pyridinyl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 82937773
N-[(3-chloro-4-pyridinyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102905612
N-[(2-bromo-4-chlorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 114139769
N'-methyl-N'-propan-2-yl-N-(2-pyridin-4-ylethyl)propane-1,3-diamine
CID 106045836
N-[(2-ethylphenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106040849
N'-methyl-N'-propan-2-yl-N-(pyrazin-2-ylmethyl)butane-1,4-diamine
CID 62762910
N'-methyl-N'-propan-2-yl-N-(pyrimidin-2-ylmethyl)propane-1,3-diamine
CID 106045508
N-[(2,3-dimethylphenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 103614549
N'-methyl-N'-propan-2-yl-N-(1-pyridin-4-ylethyl)propane-1,3-diamine
CID 103882819
N'-methyl-N-[(1-methylindol-3-yl)methyl]-N'-propan-2-ylpropane-1,3-diamine
CID 106040437

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-pyridinyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The IUPAC name of N-[(3-chloro-4-pyridinyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine (CID 106045751) is N-[(3-chloro-4-pyridinyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine.
What is the SMILES notation for N-[(3-chloro-4-pyridinyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The canonical SMILES for N-[(3-chloro-4-pyridinyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine is CC(C)N(C)CCCNCc1ccncc1Cl.
What is the InChIKey of N-[(3-chloro-4-pyridinyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The InChIKey is LJMKMCBIACQMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3/c1-11(2)17(3)8-4-6-15-9-12-5-7-16-10-13(12)14/h5,7,10-11,15H,4,6,8-9H2,1-3H3.
What are the key properties of N-[(3-chloro-4-pyridinyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
N-[(3-chloro-4-pyridinyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine has a molecular weight of 255.79 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-pyridinyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine is sourced from PubChem (CID 106045751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).