2-chloro-4-(methylaminomethyl)-N-propan-2-yl-N-propylaniline

C14H23ClN2 — CID 81149224

IUPAC2-chloro-4-(methylaminomethyl)-N-propan-2-yl-N-propylaniline
SMILESCCCN(c1ccc(CNC)cc1Cl)C(C)C
InChIInChI=1S/C14H23ClN2/c1-5-8-17(11(2)3)14-7-6-12(10-16-4)9-13(14)15/h6-7,9,11,16H,5,8,10H2,1-4H3
InChIKeyIYSYBKOPXXJVOH-UHFFFAOYSA-N
MW254.80 g/mol
LogP3.68
Rot. Bonds6

About 2-chloro-4-(methylaminomethyl)-N-propan-2-yl-N-propylaniline

2-chloro-4-(methylaminomethyl)-N-propan-2-yl-N-propylaniline (PubChem CID 81149224) has the molecular formula C14H23ClN2 and a molecular weight of 254.80 g/mol. Its IUPAC name is 2-chloro-4-(methylaminomethyl)-N-propan-2-yl-N-propylaniline.

Molecular Properties

Compound Name2-chloro-4-(methylaminomethyl)-N-propan-2-yl-N-propylaniline
PubChem CID81149224
Molecular FormulaC14H23ClN2
Molecular Weight254.80 g/mol
Exact Mass254.15
IUPAC Name2-chloro-4-(methylaminomethyl)-N-propan-2-yl-N-propylaniline
SMILESCCCN(c1ccc(CNC)cc1Cl)C(C)C
InChIInChI=1S/C14H23ClN2/c1-5-8-17(11(2)3)14-7-6-12(10-16-4)9-13(14)15/h6-7,9,11,16H,5,8,10H2,1-4H3
InChIKeyIYSYBKOPXXJVOH-UHFFFAOYSA-N
XLogP3.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.80
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-(methylaminomethyl)-N-pentyl-N-propan-2-ylaniline
CID 81149585
2-chloro-N-methyl-4-(methylaminomethyl)-N-propylaniline
CID 81149144
2-chloro-N-ethyl-4-(ethylaminomethyl)-N-propan-2-ylaniline
CID 81148688
2-[2-chloro-N-propan-2-yl-4-(propylaminomethyl)anilino]ethanol
CID 81148491
2-[2-chloro-4-(methylaminomethyl)-N-pentan-3-ylanilino]ethanol
CID 81149182
N-butan-2-yl-2-chloro-N-methyl-4-(methylaminomethyl)aniline
CID 81148692
3-chloro-4-[propan-2-yl(propyl)amino]benzonitrile
CID 63087879
4-fluoro-2-(methylaminomethyl)-N-propan-2-yl-N-propylaniline
CID 43313954
4-[(1R)-1-aminoethyl]-2-chloro-N-propan-2-yl-N-propylaniline
CID 55190463
2-chloro-4-[1-(ethylamino)ethyl]-N-propan-2-yl-N-propylaniline
CID 63533725
3-[2-chloro-N-propan-2-yl-4-[(propan-2-ylamino)methyl]anilino]propan-1-ol
CID 81148728
3-[2-chloro-4-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol
CID 81143287

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(methylaminomethyl)-N-propan-2-yl-N-propylaniline?
The IUPAC name of 2-chloro-4-(methylaminomethyl)-N-propan-2-yl-N-propylaniline (CID 81149224) is 2-chloro-4-(methylaminomethyl)-N-propan-2-yl-N-propylaniline.
What is the SMILES notation for 2-chloro-4-(methylaminomethyl)-N-propan-2-yl-N-propylaniline?
The canonical SMILES for 2-chloro-4-(methylaminomethyl)-N-propan-2-yl-N-propylaniline is CCCN(c1ccc(CNC)cc1Cl)C(C)C.
What is the InChIKey of 2-chloro-4-(methylaminomethyl)-N-propan-2-yl-N-propylaniline?
The InChIKey is IYSYBKOPXXJVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2/c1-5-8-17(11(2)3)14-7-6-12(10-16-4)9-13(14)15/h6-7,9,11,16H,5,8,10H2,1-4H3.
What are the key properties of 2-chloro-4-(methylaminomethyl)-N-propan-2-yl-N-propylaniline?
2-chloro-4-(methylaminomethyl)-N-propan-2-yl-N-propylaniline has a molecular weight of 254.80 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(methylaminomethyl)-N-propan-2-yl-N-propylaniline is sourced from PubChem (CID 81149224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).