1-N-[(3,6-dichloro-2-pyridinyl)methyl]-1-N,4-dimethylpentane-1,3-diamine

C13H21Cl2N3 — CID 113285541

IUPAC1-N-[(3,6-dichloro-2-pyridinyl)methyl]-1-N,4-dimethylpentane-1,3-diamine
SMILESCC(C)C(N)CCN(C)Cc1nc(Cl)ccc1Cl
InChIInChI=1S/C13H21Cl2N3/c1-9(2)11(16)6-7-18(3)8-12-10(14)4-5-13(15)17-12/h4-5,9,11H,6-8,16H2,1-3H3
InChIKeyPNTBPZYSLCYTMN-UHFFFAOYSA-N
MW290.24 g/mol
LogP3.19
Rot. Bonds6

About 1-N-[(3,6-dichloro-2-pyridinyl)methyl]-1-N,4-dimethylpentane-1,3-diamine

1-N-[(3,6-dichloro-2-pyridinyl)methyl]-1-N,4-dimethylpentane-1,3-diamine (PubChem CID 113285541) has the molecular formula C13H21Cl2N3 and a molecular weight of 290.24 g/mol. Its IUPAC name is 1-N-[(3,6-dichloro-2-pyridinyl)methyl]-1-N,4-dimethylpentane-1,3-diamine.

Molecular Properties

Compound Name1-N-[(3,6-dichloro-2-pyridinyl)methyl]-1-N,4-dimethylpentane-1,3-diamine
PubChem CID113285541
Molecular FormulaC13H21Cl2N3
Molecular Weight290.24 g/mol
Exact Mass289.11
IUPAC Name1-N-[(3,6-dichloro-2-pyridinyl)methyl]-1-N,4-dimethylpentane-1,3-diamine
SMILESCC(C)C(N)CCN(C)Cc1nc(Cl)ccc1Cl
InChIInChI=1S/C13H21Cl2N3/c1-9(2)11(16)6-7-18(3)8-12-10(14)4-5-13(15)17-12/h4-5,9,11H,6-8,16H2,1-3H3
InChIKeyPNTBPZYSLCYTMN-UHFFFAOYSA-N
XLogP3.19
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 53.19
H-Bond Donors ≤ 51
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 1-N-[(3,6-dichloro-2-pyridinyl)methyl]-1-N,4-dimethylpentane-1,3-diamine?
The IUPAC name of 1-N-[(3,6-dichloro-2-pyridinyl)methyl]-1-N,4-dimethylpentane-1,3-diamine (CID 113285541) is 1-N-[(3,6-dichloro-2-pyridinyl)methyl]-1-N,4-dimethylpentane-1,3-diamine.
What is the SMILES notation for 1-N-[(3,6-dichloro-2-pyridinyl)methyl]-1-N,4-dimethylpentane-1,3-diamine?
The canonical SMILES for 1-N-[(3,6-dichloro-2-pyridinyl)methyl]-1-N,4-dimethylpentane-1,3-diamine is CC(C)C(N)CCN(C)Cc1nc(Cl)ccc1Cl.
What is the InChIKey of 1-N-[(3,6-dichloro-2-pyridinyl)methyl]-1-N,4-dimethylpentane-1,3-diamine?
The InChIKey is PNTBPZYSLCYTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21Cl2N3/c1-9(2)11(16)6-7-18(3)8-12-10(14)4-5-13(15)17-12/h4-5,9,11H,6-8,16H2,1-3H3.
What are the key properties of 1-N-[(3,6-dichloro-2-pyridinyl)methyl]-1-N,4-dimethylpentane-1,3-diamine?
1-N-[(3,6-dichloro-2-pyridinyl)methyl]-1-N,4-dimethylpentane-1,3-diamine has a molecular weight of 290.24 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3,6-dichloro-2-pyridinyl)methyl]-1-N,4-dimethylpentane-1,3-diamine is sourced from PubChem (CID 113285541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).