3-N-[3-(dimethylamino)propyl]-3-N-ethyl-5-propoxybenzene-1,3-diamine

C16H29N3O — CID 102991192

IUPAC3-N-[3-(dimethylamino)propyl]-3-N-ethyl-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(N(CC)CCCN(C)C)c1
InChIInChI=1S/C16H29N3O/c1-5-10-20-16-12-14(17)11-15(13-16)19(6-2)9-7-8-18(3)4/h11-13H,5-10,17H2,1-4H3
InChIKeyNBZJFZUYQLDLTK-UHFFFAOYSA-N
MW279.43 g/mol
LogP2.84
Rot. Bonds9

About 3-N-[3-(dimethylamino)propyl]-3-N-ethyl-5-propoxybenzene-1,3-diamine

3-N-[3-(dimethylamino)propyl]-3-N-ethyl-5-propoxybenzene-1,3-diamine (PubChem CID 102991192) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is 3-N-[3-(dimethylamino)propyl]-3-N-ethyl-5-propoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[3-(dimethylamino)propyl]-3-N-ethyl-5-propoxybenzene-1,3-diamine
PubChem CID102991192
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name3-N-[3-(dimethylamino)propyl]-3-N-ethyl-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(N(CC)CCCN(C)C)c1
InChIInChI=1S/C16H29N3O/c1-5-10-20-16-12-14(17)11-15(13-16)19(6-2)9-7-8-18(3)4/h11-13H,5-10,17H2,1-4H3
InChIKeyNBZJFZUYQLDLTK-UHFFFAOYSA-N
XLogP2.84
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
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-[3-(dimethylamino)propyl]-3-N-ethyl-5-propoxybenzene-1,3-diamine?
The IUPAC name of 3-N-[3-(dimethylamino)propyl]-3-N-ethyl-5-propoxybenzene-1,3-diamine (CID 102991192) is 3-N-[3-(dimethylamino)propyl]-3-N-ethyl-5-propoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-[3-(dimethylamino)propyl]-3-N-ethyl-5-propoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-[3-(dimethylamino)propyl]-3-N-ethyl-5-propoxybenzene-1,3-diamine is CCCOc1cc(N)cc(N(CC)CCCN(C)C)c1.
What is the InChIKey of 3-N-[3-(dimethylamino)propyl]-3-N-ethyl-5-propoxybenzene-1,3-diamine?
The InChIKey is NBZJFZUYQLDLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O/c1-5-10-20-16-12-14(17)11-15(13-16)19(6-2)9-7-8-18(3)4/h11-13H,5-10,17H2,1-4H3.
What are the key properties of 3-N-[3-(dimethylamino)propyl]-3-N-ethyl-5-propoxybenzene-1,3-diamine?
3-N-[3-(dimethylamino)propyl]-3-N-ethyl-5-propoxybenzene-1,3-diamine has a molecular weight of 279.43 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-(dimethylamino)propyl]-3-N-ethyl-5-propoxybenzene-1,3-diamine is sourced from PubChem (CID 102991192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).