3-[[(2,5-dichlorophenyl)methyl-propan-2-ylamino]methyl]aniline

C17H20Cl2N2 — CID 65317778

IUPAC3-[[(2,5-dichlorophenyl)methyl-propan-2-ylamino]methyl]aniline
SMILESCC(C)N(Cc1cccc(N)c1)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C17H20Cl2N2/c1-12(2)21(10-13-4-3-5-16(20)8-13)11-14-9-15(18)6-7-17(14)19/h3-9,12H,10-11,20H2,1-2H3
InChIKeySSQLMMJAIVZZBJ-UHFFFAOYSA-N
MW323.27 g/mol
LogP4.99
Rot. Bonds5

About 3-[[(2,5-dichlorophenyl)methyl-propan-2-ylamino]methyl]aniline

3-[[(2,5-dichlorophenyl)methyl-propan-2-ylamino]methyl]aniline (PubChem CID 65317778) has the molecular formula C17H20Cl2N2 and a molecular weight of 323.27 g/mol. Its IUPAC name is 3-[[(2,5-dichlorophenyl)methyl-propan-2-ylamino]methyl]aniline.

Molecular Properties

Compound Name3-[[(2,5-dichlorophenyl)methyl-propan-2-ylamino]methyl]aniline
PubChem CID65317778
Molecular FormulaC17H20Cl2N2
Molecular Weight323.27 g/mol
Exact Mass322.10
IUPAC Name3-[[(2,5-dichlorophenyl)methyl-propan-2-ylamino]methyl]aniline
SMILESCC(C)N(Cc1cccc(N)c1)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C17H20Cl2N2/c1-12(2)21(10-13-4-3-5-16(20)8-13)11-14-9-15(18)6-7-17(14)19/h3-9,12H,10-11,20H2,1-2H3
InChIKeySSQLMMJAIVZZBJ-UHFFFAOYSA-N
XLogP4.99
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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

3-[[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]methyl]aniline
CID 106864207
2-[[(3-chlorophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 43460476
3-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 43460270
3-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]aniline
CID 43384051
N'-[(3-aminophenyl)methyl]-N,N-dimethyl-N'-propan-2-ylethane-1,2-diamine
CID 43460249
3-[[(3-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
CID 43460263
3-[[3-fluoropropyl(propan-2-yl)amino]methyl]aniline
CID 81105778
2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]ethanethioamide
CID 65317522
3-[[(5-methyl-3-pyridinyl)methyl-propan-2-ylamino]methyl]aniline
CID 102881505
3-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]aniline
CID 43460245
2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]acetonitrile
CID 65317662
3-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline
CID 106725918

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,5-dichlorophenyl)methyl-propan-2-ylamino]methyl]aniline?
The IUPAC name of 3-[[(2,5-dichlorophenyl)methyl-propan-2-ylamino]methyl]aniline (CID 65317778) is 3-[[(2,5-dichlorophenyl)methyl-propan-2-ylamino]methyl]aniline.
What is the SMILES notation for 3-[[(2,5-dichlorophenyl)methyl-propan-2-ylamino]methyl]aniline?
The canonical SMILES for 3-[[(2,5-dichlorophenyl)methyl-propan-2-ylamino]methyl]aniline is CC(C)N(Cc1cccc(N)c1)Cc1cc(Cl)ccc1Cl.
What is the InChIKey of 3-[[(2,5-dichlorophenyl)methyl-propan-2-ylamino]methyl]aniline?
The InChIKey is SSQLMMJAIVZZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N2/c1-12(2)21(10-13-4-3-5-16(20)8-13)11-14-9-15(18)6-7-17(14)19/h3-9,12H,10-11,20H2,1-2H3.
What are the key properties of 3-[[(2,5-dichlorophenyl)methyl-propan-2-ylamino]methyl]aniline?
3-[[(2,5-dichlorophenyl)methyl-propan-2-ylamino]methyl]aniline has a molecular weight of 323.27 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,5-dichlorophenyl)methyl-propan-2-ylamino]methyl]aniline is sourced from PubChem (CID 65317778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).