N'-[[6-[[2-[[(1R,2R)-2-methylcyclohexyl]amino]ethylamino]methyl]-2-pyridinyl]methyl]ethane-1,2-diamine

C18H33N5 — CID 59936363

IUPACN'-[[6-[[2-[[(1R,2R)-2-methylcyclohexyl]amino]ethylamino]methyl]-2-pyridinyl]methyl]ethane-1,2-diamine
SMILESC[C@@H]1CCCC[C@H]1NCCNCc1cccc(CNCCN)n1
InChIInChI=1S/C18H33N5/c1-15-5-2-3-8-18(15)22-12-11-21-14-17-7-4-6-16(23-17)13-20-10-9-19/h4,6-7,15,18,20-22H,2-3,5,8-14,19H2,1H3/t15-,18-/m1/s1
InChIKeyUFELQTPLAKJHFM-CRAIPNDOSA-N
MW319.50 g/mol
LogP1.39
Rot. Bonds10

About N'-[[6-[[2-[[(1R,2R)-2-methylcyclohexyl]amino]ethylamino]methyl]-2-pyridinyl]methyl]ethane-1,2-diamine

N'-[[6-[[2-[[(1R,2R)-2-methylcyclohexyl]amino]ethylamino]methyl]-2-pyridinyl]methyl]ethane-1,2-diamine (PubChem CID 59936363) has the molecular formula C18H33N5 and a molecular weight of 319.50 g/mol. Its IUPAC name is N'-[[6-[[2-[[(1R,2R)-2-methylcyclohexyl]amino]ethylamino]methyl]-2-pyridinyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[6-[[2-[[(1R,2R)-2-methylcyclohexyl]amino]ethylamino]methyl]-2-pyridinyl]methyl]ethane-1,2-diamine
PubChem CID59936363
Molecular FormulaC18H33N5
Molecular Weight319.50 g/mol
Exact Mass319.27
IUPAC NameN'-[[6-[[2-[[(1R,2R)-2-methylcyclohexyl]amino]ethylamino]methyl]-2-pyridinyl]methyl]ethane-1,2-diamine
SMILESC[C@@H]1CCCC[C@H]1NCCNCc1cccc(CNCCN)n1
InChIInChI=1S/C18H33N5/c1-15-5-2-3-8-18(15)22-12-11-21-14-17-7-4-6-16(23-17)13-20-10-9-19/h4,6-7,15,18,20-22H,2-3,5,8-14,19H2,1H3/t15-,18-/m1/s1
InChIKeyUFELQTPLAKJHFM-CRAIPNDOSA-N
XLogP1.39
TPSA75.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.50
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[6-[[2-[[(1R,2R)-2-methylcyclohexyl]amino]ethylamino]methyl]-2-pyridinyl]methyl]ethane-1,2-diamine?
The IUPAC name of N'-[[6-[[2-[[(1R,2R)-2-methylcyclohexyl]amino]ethylamino]methyl]-2-pyridinyl]methyl]ethane-1,2-diamine (CID 59936363) is N'-[[6-[[2-[[(1R,2R)-2-methylcyclohexyl]amino]ethylamino]methyl]-2-pyridinyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[[6-[[2-[[(1R,2R)-2-methylcyclohexyl]amino]ethylamino]methyl]-2-pyridinyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[[6-[[2-[[(1R,2R)-2-methylcyclohexyl]amino]ethylamino]methyl]-2-pyridinyl]methyl]ethane-1,2-diamine is C[C@@H]1CCCC[C@H]1NCCNCc1cccc(CNCCN)n1.
What is the InChIKey of N'-[[6-[[2-[[(1R,2R)-2-methylcyclohexyl]amino]ethylamino]methyl]-2-pyridinyl]methyl]ethane-1,2-diamine?
The InChIKey is UFELQTPLAKJHFM-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H33N5/c1-15-5-2-3-8-18(15)22-12-11-21-14-17-7-4-6-16(23-17)13-20-10-9-19/h4,6-7,15,18,20-22H,2-3,5,8-14,19H2,1H3/t15-,18-/m1/s1.
What are the key properties of N'-[[6-[[2-[[(1R,2R)-2-methylcyclohexyl]amino]ethylamino]methyl]-2-pyridinyl]methyl]ethane-1,2-diamine?
N'-[[6-[[2-[[(1R,2R)-2-methylcyclohexyl]amino]ethylamino]methyl]-2-pyridinyl]methyl]ethane-1,2-diamine has a molecular weight of 319.50 g/mol, XLogP of 1.39, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[6-[[2-[[(1R,2R)-2-methylcyclohexyl]amino]ethylamino]methyl]-2-pyridinyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 59936363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).