4-N-[(6-chloro-3-pyridinyl)methyl]-4-N-methylcyclohexane-1,4-diamine

C13H20ClN3 — CID 79121749

IUPAC4-N-[(6-chloro-3-pyridinyl)methyl]-4-N-methylcyclohexane-1,4-diamine
SMILESCN(Cc1ccc(Cl)nc1)C1CCC(N)CC1
InChIInChI=1S/C13H20ClN3/c1-17(12-5-3-11(15)4-6-12)9-10-2-7-13(14)16-8-10/h2,7-8,11-12H,3-6,9,15H2,1H3
InChIKeyDVXXNJNGJRUWFU-UHFFFAOYSA-N
MW253.78 g/mol
LogP2.44
Rot. Bonds3

About 4-N-[(6-chloro-3-pyridinyl)methyl]-4-N-methylcyclohexane-1,4-diamine

4-N-[(6-chloro-3-pyridinyl)methyl]-4-N-methylcyclohexane-1,4-diamine (PubChem CID 79121749) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is 4-N-[(6-chloro-3-pyridinyl)methyl]-4-N-methylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[(6-chloro-3-pyridinyl)methyl]-4-N-methylcyclohexane-1,4-diamine
PubChem CID79121749
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC Name4-N-[(6-chloro-3-pyridinyl)methyl]-4-N-methylcyclohexane-1,4-diamine
SMILESCN(Cc1ccc(Cl)nc1)C1CCC(N)CC1
InChIInChI=1S/C13H20ClN3/c1-17(12-5-3-11(15)4-6-12)9-10-2-7-13(14)16-8-10/h2,7-8,11-12H,3-6,9,15H2,1H3
InChIKeyDVXXNJNGJRUWFU-UHFFFAOYSA-N
XLogP2.44
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.78
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-N-[(6-chloro-3-pyridinyl)methyl]-4-N-methylcyclohexane-1,4-diamine with MolForge

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Related Compounds

N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-amine
CID 95901063
N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-amine
CID 95901064
1-(6-chloro-3-pyridinyl)-N,N-dimethylmethanamine
CID 12056677
4-N-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-4-N-methylcyclohexane-1,4-diamine
CID 80657500
4-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-N-methylcyclohexane-1,4-diamine
CID 79121491
2-amino-N-[(6-chloro-3-pyridinyl)methyl]-N-cyclopropylpropanamide
CID 77144541
4-N-(furan-3-ylmethyl)-4-N-methylcyclohexane-1,4-diamine
CID 62807618
N-[[6-(difluoromethyl)-3-pyridinyl]methyl]-N-methylcyclopropanamine
CID 155399186
1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-amine
CID 43556713
4-N-[(2-chloro-3-pyridinyl)methyl]-4-N-methylcyclohexane-1,4-diamine
CID 79121431
N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-1-(2-methylcyclopropyl)methanamine
CID 63866570
2-[(6-chloro-3-pyridinyl)methyl]-1,4,5,6-tetrahydropyrimidin-5-amine;methanamine
CID 142093151

Frequently Asked Questions

What is the IUPAC name of 4-N-[(6-chloro-3-pyridinyl)methyl]-4-N-methylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-[(6-chloro-3-pyridinyl)methyl]-4-N-methylcyclohexane-1,4-diamine (CID 79121749) is 4-N-[(6-chloro-3-pyridinyl)methyl]-4-N-methylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[(6-chloro-3-pyridinyl)methyl]-4-N-methylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[(6-chloro-3-pyridinyl)methyl]-4-N-methylcyclohexane-1,4-diamine is CN(Cc1ccc(Cl)nc1)C1CCC(N)CC1.
What is the InChIKey of 4-N-[(6-chloro-3-pyridinyl)methyl]-4-N-methylcyclohexane-1,4-diamine?
The InChIKey is DVXXNJNGJRUWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c1-17(12-5-3-11(15)4-6-12)9-10-2-7-13(14)16-8-10/h2,7-8,11-12H,3-6,9,15H2,1H3.
What are the key properties of 4-N-[(6-chloro-3-pyridinyl)methyl]-4-N-methylcyclohexane-1,4-diamine?
4-N-[(6-chloro-3-pyridinyl)methyl]-4-N-methylcyclohexane-1,4-diamine has a molecular weight of 253.78 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(6-chloro-3-pyridinyl)methyl]-4-N-methylcyclohexane-1,4-diamine is sourced from PubChem (CID 79121749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).