3-N-methyl-5-propoxy-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine

C16H27N3O — CID 80735443

IUPAC3-N-methyl-5-propoxy-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine
SMILESCCCOc1cc(N)cc(N(C)CCN2CCCC2)c1
InChIInChI=1S/C16H27N3O/c1-3-10-20-16-12-14(17)11-15(13-16)18(2)8-9-19-6-4-5-7-19/h11-13H,3-10,17H2,1-2H3
InChIKeyPPARAUAUKQRTSX-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.59
Rot. Bonds7

About 3-N-methyl-5-propoxy-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine

3-N-methyl-5-propoxy-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine (PubChem CID 80735443) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-N-methyl-5-propoxy-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-methyl-5-propoxy-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine
PubChem CID80735443
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name3-N-methyl-5-propoxy-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine
SMILESCCCOc1cc(N)cc(N(C)CCN2CCCC2)c1
InChIInChI=1S/C16H27N3O/c1-3-10-20-16-12-14(17)11-15(13-16)18(2)8-9-19-6-4-5-7-19/h11-13H,3-10,17H2,1-2H3
InChIKeyPPARAUAUKQRTSX-UHFFFAOYSA-N
XLogP2.59
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-5-(2-pyrrolidin-1-ylethoxy)aniline
CID 80748537
3-N-(3,3-dimethylbutan-2-yl)-3-N-methyl-5-propoxybenzene-1,3-diamine
CID 80739495
3-N-[3-(dimethylamino)propyl]-3-N-ethyl-5-propoxybenzene-1,3-diamine
CID 102991192
3-N-cyclopentyl-3-N-ethyl-5-propoxybenzene-1,3-diamine
CID 80724019
2-(3-amino-N-ethyl-5-propoxyanilino)ethanol
CID 80731305
3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-propoxybenzene-1,3-diamine
CID 80725040
5-ethoxy-3-N-methyl-3-N-(2-propan-2-yloxyethyl)benzene-1,3-diamine
CID 81059783
3-N-(cyclobutylmethyl)-3-N-ethyl-5-propoxybenzene-1,3-diamine
CID 107397232
5-ethoxy-3-N-ethyl-3-N-methylbenzene-1,3-diamine
CID 80722151
3-fluoro-5-propoxyaniline
CID 80752315
3-N-ethyl-3-N-(2-methylpropyl)-5-propoxybenzene-1,3-diamine
CID 80722610
2-[3-amino-5-propoxy-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 107478314

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-5-propoxy-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine?
The IUPAC name of 3-N-methyl-5-propoxy-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine (CID 80735443) is 3-N-methyl-5-propoxy-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-methyl-5-propoxy-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-methyl-5-propoxy-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine is CCCOc1cc(N)cc(N(C)CCN2CCCC2)c1.
What is the InChIKey of 3-N-methyl-5-propoxy-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine?
The InChIKey is PPARAUAUKQRTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-3-10-20-16-12-14(17)11-15(13-16)18(2)8-9-19-6-4-5-7-19/h11-13H,3-10,17H2,1-2H3.
What are the key properties of 3-N-methyl-5-propoxy-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine?
3-N-methyl-5-propoxy-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine has a molecular weight of 277.41 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-5-propoxy-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine is sourced from PubChem (CID 80735443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).