3-[[(2,4-dichlorophenyl)methyl-propylamino]methyl]aniline

C17H20Cl2N2 — CID 43459758

IUPAC3-[[(2,4-dichlorophenyl)methyl-propylamino]methyl]aniline
SMILESCCCN(Cc1cccc(N)c1)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H20Cl2N2/c1-2-8-21(11-13-4-3-5-16(20)9-13)12-14-6-7-15(18)10-17(14)19/h3-7,9-10H,2,8,11-12,20H2,1H3
InChIKeyVWBQVDCBZAPBFR-UHFFFAOYSA-N
MW323.27 g/mol
LogP4.99
Rot. Bonds6

About 3-[[(2,4-dichlorophenyl)methyl-propylamino]methyl]aniline

3-[[(2,4-dichlorophenyl)methyl-propylamino]methyl]aniline (PubChem CID 43459758) has the molecular formula C17H20Cl2N2 and a molecular weight of 323.27 g/mol. Its IUPAC name is 3-[[(2,4-dichlorophenyl)methyl-propylamino]methyl]aniline.

Molecular Properties

Compound Name3-[[(2,4-dichlorophenyl)methyl-propylamino]methyl]aniline
PubChem CID43459758
Molecular FormulaC17H20Cl2N2
Molecular Weight323.27 g/mol
Exact Mass322.10
IUPAC Name3-[[(2,4-dichlorophenyl)methyl-propylamino]methyl]aniline
SMILESCCCN(Cc1cccc(N)c1)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H20Cl2N2/c1-2-8-21(11-13-4-3-5-16(20)9-13)12-14-6-7-15(18)10-17(14)19/h3-7,9-10H,2,8,11-12,20H2,1H3
InChIKeyVWBQVDCBZAPBFR-UHFFFAOYSA-N
XLogP4.99
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-dichlorophenyl)methyl]-N-propylpropan-1-amine
CID 117059460
3-[[(4-bromo-2-fluorophenyl)methyl-propylamino]methyl]aniline
CID 43459778
3-[[(3-chlorophenyl)methyl-ethylamino]methyl]aniline
CID 43459137
2-[[(3-aminophenyl)methyl-propylamino]methyl]benzonitrile
CID 43459753
3-[[(4-fluorophenyl)methyl-propylamino]methyl]aniline
CID 43459720
N-benzyl-2-chloro-N-[(2,4-dichlorophenyl)methyl]ethanamine
CID 63389500
3-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline
CID 55041381
4-chloro-3-[(dipropylamino)methyl]aniline
CID 43169077
3-[[(4-chloro-3-fluorophenyl)methyl-ethylamino]methyl]aniline
CID 107881986
4-[[benzyl(propyl)amino]methyl]-3-bromoaniline
CID 60792626
3-[[2-methylpentyl(propyl)amino]methyl]aniline
CID 62265016
N-[(3-aminophenyl)methyl]-4-chloro-N-propylbenzamide
CID 43459684

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,4-dichlorophenyl)methyl-propylamino]methyl]aniline?
The IUPAC name of 3-[[(2,4-dichlorophenyl)methyl-propylamino]methyl]aniline (CID 43459758) is 3-[[(2,4-dichlorophenyl)methyl-propylamino]methyl]aniline.
What is the SMILES notation for 3-[[(2,4-dichlorophenyl)methyl-propylamino]methyl]aniline?
The canonical SMILES for 3-[[(2,4-dichlorophenyl)methyl-propylamino]methyl]aniline is CCCN(Cc1cccc(N)c1)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[[(2,4-dichlorophenyl)methyl-propylamino]methyl]aniline?
The InChIKey is VWBQVDCBZAPBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N2/c1-2-8-21(11-13-4-3-5-16(20)9-13)12-14-6-7-15(18)10-17(14)19/h3-7,9-10H,2,8,11-12,20H2,1H3.
What are the key properties of 3-[[(2,4-dichlorophenyl)methyl-propylamino]methyl]aniline?
3-[[(2,4-dichlorophenyl)methyl-propylamino]methyl]aniline has a molecular weight of 323.27 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,4-dichlorophenyl)methyl-propylamino]methyl]aniline is sourced from PubChem (CID 43459758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).