3-N-[[1-(dimethylamino)cyclobutyl]methyl]-5-propoxybenzene-1,3-diamine

C16H27N3O — CID 105413988

IUPAC3-N-[[1-(dimethylamino)cyclobutyl]methyl]-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(NCC2(N(C)C)CCC2)c1
InChIInChI=1S/C16H27N3O/c1-4-8-20-15-10-13(17)9-14(11-15)18-12-16(19(2)3)6-5-7-16/h9-11,18H,4-8,12,17H2,1-3H3
InChIKeyUZTUTODGDFWYOG-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.95
Rot. Bonds7

About 3-N-[[1-(dimethylamino)cyclobutyl]methyl]-5-propoxybenzene-1,3-diamine

3-N-[[1-(dimethylamino)cyclobutyl]methyl]-5-propoxybenzene-1,3-diamine (PubChem CID 105413988) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-N-[[1-(dimethylamino)cyclobutyl]methyl]-5-propoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[[1-(dimethylamino)cyclobutyl]methyl]-5-propoxybenzene-1,3-diamine
PubChem CID105413988
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name3-N-[[1-(dimethylamino)cyclobutyl]methyl]-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(NCC2(N(C)C)CCC2)c1
InChIInChI=1S/C16H27N3O/c1-4-8-20-15-10-13(17)9-14(11-15)18-12-16(19(2)3)6-5-7-16/h9-11,18H,4-8,12,17H2,1-3H3
InChIKeyUZTUTODGDFWYOG-UHFFFAOYSA-N
XLogP2.95
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-[[1-(dimethylamino)cyclobutyl]methyl]-5-propoxybenzene-1,3-diamine?
The IUPAC name of 3-N-[[1-(dimethylamino)cyclobutyl]methyl]-5-propoxybenzene-1,3-diamine (CID 105413988) is 3-N-[[1-(dimethylamino)cyclobutyl]methyl]-5-propoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-[[1-(dimethylamino)cyclobutyl]methyl]-5-propoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-[[1-(dimethylamino)cyclobutyl]methyl]-5-propoxybenzene-1,3-diamine is CCCOc1cc(N)cc(NCC2(N(C)C)CCC2)c1.
What is the InChIKey of 3-N-[[1-(dimethylamino)cyclobutyl]methyl]-5-propoxybenzene-1,3-diamine?
The InChIKey is UZTUTODGDFWYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-4-8-20-15-10-13(17)9-14(11-15)18-12-16(19(2)3)6-5-7-16/h9-11,18H,4-8,12,17H2,1-3H3.
What are the key properties of 3-N-[[1-(dimethylamino)cyclobutyl]methyl]-5-propoxybenzene-1,3-diamine?
3-N-[[1-(dimethylamino)cyclobutyl]methyl]-5-propoxybenzene-1,3-diamine has a molecular weight of 277.41 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[[1-(dimethylamino)cyclobutyl]methyl]-5-propoxybenzene-1,3-diamine is sourced from PubChem (CID 105413988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).