4-[1-(4-aminophenyl)-1-(methylamino)propyl]aniline

C16H21N3 — CID 21116512

IUPAC4-[1-(4-aminophenyl)-1-(methylamino)propyl]aniline
SMILESCCC(NC)(c1ccc(N)cc1)c1ccc(N)cc1
InChIInChI=1S/C16H21N3/c1-3-16(19-2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,19H,3,17-18H2,1-2H3
InChIKeyVWCHQVFVLFUYKH-UHFFFAOYSA-N
MW255.37 g/mol
LogP2.72
Rot. Bonds4

About 4-[1-(4-aminophenyl)-1-(methylamino)propyl]aniline

4-[1-(4-aminophenyl)-1-(methylamino)propyl]aniline (PubChem CID 21116512) has the molecular formula C16H21N3 and a molecular weight of 255.37 g/mol. Its IUPAC name is 4-[1-(4-aminophenyl)-1-(methylamino)propyl]aniline.

Molecular Properties

Compound Name4-[1-(4-aminophenyl)-1-(methylamino)propyl]aniline
PubChem CID21116512
Molecular FormulaC16H21N3
Molecular Weight255.37 g/mol
Exact Mass255.17
IUPAC Name4-[1-(4-aminophenyl)-1-(methylamino)propyl]aniline
SMILESCCC(NC)(c1ccc(N)cc1)c1ccc(N)cc1
InChIInChI=1S/C16H21N3/c1-3-16(19-2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,19H,3,17-18H2,1-2H3
InChIKeyVWCHQVFVLFUYKH-UHFFFAOYSA-N
XLogP2.72
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-aminophenyl)-1-(methylamino)propyl]aniline?
The IUPAC name of 4-[1-(4-aminophenyl)-1-(methylamino)propyl]aniline (CID 21116512) is 4-[1-(4-aminophenyl)-1-(methylamino)propyl]aniline.
What is the SMILES notation for 4-[1-(4-aminophenyl)-1-(methylamino)propyl]aniline?
The canonical SMILES for 4-[1-(4-aminophenyl)-1-(methylamino)propyl]aniline is CCC(NC)(c1ccc(N)cc1)c1ccc(N)cc1.
What is the InChIKey of 4-[1-(4-aminophenyl)-1-(methylamino)propyl]aniline?
The InChIKey is VWCHQVFVLFUYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-3-16(19-2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,19H,3,17-18H2,1-2H3.
What are the key properties of 4-[1-(4-aminophenyl)-1-(methylamino)propyl]aniline?
4-[1-(4-aminophenyl)-1-(methylamino)propyl]aniline has a molecular weight of 255.37 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-aminophenyl)-1-(methylamino)propyl]aniline is sourced from PubChem (CID 21116512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).