3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-methylaniline

C16H19ClN2 — CID 5130172

IUPAC3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-methylaniline
SMILESCc1ccc(NCc2ccc(N(C)C)cc2)cc1Cl
InChIInChI=1S/C16H19ClN2/c1-12-4-7-14(10-16(12)17)18-11-13-5-8-15(9-6-13)19(2)3/h4-10,18H,11H2,1-3H3
InChIKeyMNIONWVQQXZIRT-UHFFFAOYSA-N
MW274.80 g/mol
LogP4.33
Rot. Bonds4

About 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-methylaniline

3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-methylaniline (PubChem CID 5130172) has the molecular formula C16H19ClN2 and a molecular weight of 274.80 g/mol. Its IUPAC name is 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-methylaniline.

Molecular Properties

Compound Name3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-methylaniline
PubChem CID5130172
Molecular FormulaC16H19ClN2
Molecular Weight274.80 g/mol
Exact Mass274.12
IUPAC Name3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-methylaniline
SMILESCc1ccc(NCc2ccc(N(C)C)cc2)cc1Cl
InChIInChI=1S/C16H19ClN2/c1-12-4-7-14(10-16(12)17)18-11-13-5-8-15(9-6-13)19(2)3/h4-10,18H,11H2,1-3H3
InChIKeyMNIONWVQQXZIRT-UHFFFAOYSA-N
XLogP4.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.80
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-methylaniline?
The IUPAC name of 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-methylaniline (CID 5130172) is 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-methylaniline.
What is the SMILES notation for 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-methylaniline?
The canonical SMILES for 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-methylaniline is Cc1ccc(NCc2ccc(N(C)C)cc2)cc1Cl.
What is the InChIKey of 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-methylaniline?
The InChIKey is MNIONWVQQXZIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2/c1-12-4-7-14(10-16(12)17)18-11-13-5-8-15(9-6-13)19(2)3/h4-10,18H,11H2,1-3H3.
What are the key properties of 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-methylaniline?
3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-methylaniline has a molecular weight of 274.80 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-methylaniline is sourced from PubChem (CID 5130172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).