3-chloro-4-[1-(diethylamino)propan-2-yloxy]aniline

C13H21ClN2O — CID 68817646

IUPAC3-chloro-4-[1-(diethylamino)propan-2-yloxy]aniline
SMILESCCN(CC)CC(C)Oc1ccc(N)cc1Cl
InChIInChI=1S/C13H21ClN2O/c1-4-16(5-2)9-10(3)17-13-7-6-11(15)8-12(13)14/h6-8,10H,4-5,9,15H2,1-3H3
InChIKeyGHFZLDXWBCFSCM-UHFFFAOYSA-N
MW256.78 g/mol
LogP3.03
Rot. Bonds6

About 3-chloro-4-[1-(diethylamino)propan-2-yloxy]aniline

3-chloro-4-[1-(diethylamino)propan-2-yloxy]aniline (PubChem CID 68817646) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is 3-chloro-4-[1-(diethylamino)propan-2-yloxy]aniline.

Molecular Properties

Compound Name3-chloro-4-[1-(diethylamino)propan-2-yloxy]aniline
PubChem CID68817646
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name3-chloro-4-[1-(diethylamino)propan-2-yloxy]aniline
SMILESCCN(CC)CC(C)Oc1ccc(N)cc1Cl
InChIInChI=1S/C13H21ClN2O/c1-4-16(5-2)9-10(3)17-13-7-6-11(15)8-12(13)14/h6-8,10H,4-5,9,15H2,1-3H3
InChIKeyGHFZLDXWBCFSCM-UHFFFAOYSA-N
XLogP3.03
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chloro-4-[1-(diethylamino)propan-2-yloxy]aniline?
The IUPAC name of 3-chloro-4-[1-(diethylamino)propan-2-yloxy]aniline (CID 68817646) is 3-chloro-4-[1-(diethylamino)propan-2-yloxy]aniline.
What is the SMILES notation for 3-chloro-4-[1-(diethylamino)propan-2-yloxy]aniline?
The canonical SMILES for 3-chloro-4-[1-(diethylamino)propan-2-yloxy]aniline is CCN(CC)CC(C)Oc1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-[1-(diethylamino)propan-2-yloxy]aniline?
The InChIKey is GHFZLDXWBCFSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-4-16(5-2)9-10(3)17-13-7-6-11(15)8-12(13)14/h6-8,10H,4-5,9,15H2,1-3H3.
What are the key properties of 3-chloro-4-[1-(diethylamino)propan-2-yloxy]aniline?
3-chloro-4-[1-(diethylamino)propan-2-yloxy]aniline has a molecular weight of 256.78 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-(diethylamino)propan-2-yloxy]aniline is sourced from PubChem (CID 68817646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).