N'-[(1-aminocyclohexyl)methyl]-N-propylethane-1,2-diamine

C12H27N3 — CID 19736235

IUPACN'-[(1-aminocyclohexyl)methyl]-N-propylethane-1,2-diamine
SMILESCCCNCCNCC1(N)CCCCC1
InChIInChI=1S/C12H27N3/c1-2-8-14-9-10-15-11-12(13)6-4-3-5-7-12/h14-15H,2-11,13H2,1H3
InChIKeyFOGVOFLQOIEDLD-UHFFFAOYSA-N
MW213.37 g/mol
LogP1.24
Rot. Bonds7

About N'-[(1-aminocyclohexyl)methyl]-N-propylethane-1,2-diamine

N'-[(1-aminocyclohexyl)methyl]-N-propylethane-1,2-diamine (PubChem CID 19736235) has the molecular formula C12H27N3 and a molecular weight of 213.37 g/mol. Its IUPAC name is N'-[(1-aminocyclohexyl)methyl]-N-propylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(1-aminocyclohexyl)methyl]-N-propylethane-1,2-diamine
PubChem CID19736235
Molecular FormulaC12H27N3
Molecular Weight213.37 g/mol
Exact Mass213.22
IUPAC NameN'-[(1-aminocyclohexyl)methyl]-N-propylethane-1,2-diamine
SMILESCCCNCCNCC1(N)CCCCC1
InChIInChI=1S/C12H27N3/c1-2-8-14-9-10-15-11-12(13)6-4-3-5-7-12/h14-15H,2-11,13H2,1H3
InChIKeyFOGVOFLQOIEDLD-UHFFFAOYSA-N
XLogP1.24
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.37
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'-[(1-aminocyclohexyl)methyl]-N-propylethane-1,2-diamine?
The IUPAC name of N'-[(1-aminocyclohexyl)methyl]-N-propylethane-1,2-diamine (CID 19736235) is N'-[(1-aminocyclohexyl)methyl]-N-propylethane-1,2-diamine.
What is the SMILES notation for N'-[(1-aminocyclohexyl)methyl]-N-propylethane-1,2-diamine?
The canonical SMILES for N'-[(1-aminocyclohexyl)methyl]-N-propylethane-1,2-diamine is CCCNCCNCC1(N)CCCCC1.
What is the InChIKey of N'-[(1-aminocyclohexyl)methyl]-N-propylethane-1,2-diamine?
The InChIKey is FOGVOFLQOIEDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3/c1-2-8-14-9-10-15-11-12(13)6-4-3-5-7-12/h14-15H,2-11,13H2,1H3.
What are the key properties of N'-[(1-aminocyclohexyl)methyl]-N-propylethane-1,2-diamine?
N'-[(1-aminocyclohexyl)methyl]-N-propylethane-1,2-diamine has a molecular weight of 213.37 g/mol, XLogP of 1.24, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1-aminocyclohexyl)methyl]-N-propylethane-1,2-diamine is sourced from PubChem (CID 19736235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).