4-N-[(6-chloro-2-pyridinyl)methyl]-4-N-ethylcyclohexane-1,4-diamine

C14H22ClN3 — CID 79241003

IUPAC4-N-[(6-chloro-2-pyridinyl)methyl]-4-N-ethylcyclohexane-1,4-diamine
SMILESCCN(Cc1cccc(Cl)n1)C1CCC(N)CC1
InChIInChI=1S/C14H22ClN3/c1-2-18(13-8-6-11(16)7-9-13)10-12-4-3-5-14(15)17-12/h3-5,11,13H,2,6-10,16H2,1H3
InChIKeyYPQQLASBNHNJMA-UHFFFAOYSA-N
MW267.80 g/mol
LogP2.83
Rot. Bonds4

About 4-N-[(6-chloro-2-pyridinyl)methyl]-4-N-ethylcyclohexane-1,4-diamine

4-N-[(6-chloro-2-pyridinyl)methyl]-4-N-ethylcyclohexane-1,4-diamine (PubChem CID 79241003) has the molecular formula C14H22ClN3 and a molecular weight of 267.80 g/mol. Its IUPAC name is 4-N-[(6-chloro-2-pyridinyl)methyl]-4-N-ethylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[(6-chloro-2-pyridinyl)methyl]-4-N-ethylcyclohexane-1,4-diamine
PubChem CID79241003
Molecular FormulaC14H22ClN3
Molecular Weight267.80 g/mol
Exact Mass267.15
IUPAC Name4-N-[(6-chloro-2-pyridinyl)methyl]-4-N-ethylcyclohexane-1,4-diamine
SMILESCCN(Cc1cccc(Cl)n1)C1CCC(N)CC1
InChIInChI=1S/C14H22ClN3/c1-2-18(13-8-6-11(16)7-9-13)10-12-4-3-5-14(15)17-12/h3-5,11,13H,2,6-10,16H2,1H3
InChIKeyYPQQLASBNHNJMA-UHFFFAOYSA-N
XLogP2.83
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 52.83
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 4-N-[(6-chloro-2-pyridinyl)methyl]-4-N-ethylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-[(6-chloro-2-pyridinyl)methyl]-4-N-ethylcyclohexane-1,4-diamine (CID 79241003) is 4-N-[(6-chloro-2-pyridinyl)methyl]-4-N-ethylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[(6-chloro-2-pyridinyl)methyl]-4-N-ethylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[(6-chloro-2-pyridinyl)methyl]-4-N-ethylcyclohexane-1,4-diamine is CCN(Cc1cccc(Cl)n1)C1CCC(N)CC1.
What is the InChIKey of 4-N-[(6-chloro-2-pyridinyl)methyl]-4-N-ethylcyclohexane-1,4-diamine?
The InChIKey is YPQQLASBNHNJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3/c1-2-18(13-8-6-11(16)7-9-13)10-12-4-3-5-14(15)17-12/h3-5,11,13H,2,6-10,16H2,1H3.
What are the key properties of 4-N-[(6-chloro-2-pyridinyl)methyl]-4-N-ethylcyclohexane-1,4-diamine?
4-N-[(6-chloro-2-pyridinyl)methyl]-4-N-ethylcyclohexane-1,4-diamine has a molecular weight of 267.80 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(6-chloro-2-pyridinyl)methyl]-4-N-ethylcyclohexane-1,4-diamine is sourced from PubChem (CID 79241003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).