N-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine

C14H19ClN4 — CID 4312407

IUPACN-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCc1cccn1-c1cccnc1Cl
InChIInChI=1S/C14H19ClN4/c1-18(2)10-8-16-11-12-5-4-9-19(12)13-6-3-7-17-14(13)15/h3-7,9,16H,8,10-11H2,1-2H3
InChIKeyFXNNEDGLSMIOQB-UHFFFAOYSA-N
MW278.79 g/mol
LogP2.18
Rot. Bonds6

About N-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine

N-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 4312407) has the molecular formula C14H19ClN4 and a molecular weight of 278.79 g/mol. Its IUPAC name is N-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID4312407
Molecular FormulaC14H19ClN4
Molecular Weight278.79 g/mol
Exact Mass278.13
IUPAC NameN-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCc1cccn1-c1cccnc1Cl
InChIInChI=1S/C14H19ClN4/c1-18(2)10-8-16-11-12-5-4-9-19(12)13-6-3-7-17-14(13)15/h3-7,9,16H,8,10-11H2,1-2H3
InChIKeyFXNNEDGLSMIOQB-UHFFFAOYSA-N
XLogP2.18
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.79
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine (CID 4312407) is N-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNCc1cccn1-c1cccnc1Cl.
What is the InChIKey of N-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is FXNNEDGLSMIOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4/c1-18(2)10-8-16-11-12-5-4-9-19(12)13-6-3-7-17-14(13)15/h3-7,9,16H,8,10-11H2,1-2H3.
What are the key properties of N-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine?
N-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 278.79 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 4312407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).