3,4-dichloro-N-[(5-cyclopropyl-2-pyridinyl)-phenylmethyl]aniline

C21H18Cl2N2 — CID 121264142

IUPAC3,4-dichloro-N-[(5-cyclopropyl-2-pyridinyl)-phenylmethyl]aniline
SMILESClc1ccc(NC(c2ccccc2)c2ccc(C3CC3)cn2)cc1Cl
InChIInChI=1S/C21H18Cl2N2/c22-18-10-9-17(12-19(18)23)25-21(15-4-2-1-3-5-15)20-11-8-16(13-24-20)14-6-7-14/h1-5,8-14,21,25H,6-7H2
InChIKeyJUKVVJSXRABLJO-UHFFFAOYSA-N
MW369.30 g/mol
LogP6.47
Rot. Bonds5

About 3,4-dichloro-N-[(5-cyclopropyl-2-pyridinyl)-phenylmethyl]aniline

3,4-dichloro-N-[(5-cyclopropyl-2-pyridinyl)-phenylmethyl]aniline (PubChem CID 121264142) has the molecular formula C21H18Cl2N2 and a molecular weight of 369.30 g/mol. Its IUPAC name is 3,4-dichloro-N-[(5-cyclopropyl-2-pyridinyl)-phenylmethyl]aniline.

Molecular Properties

Compound Name3,4-dichloro-N-[(5-cyclopropyl-2-pyridinyl)-phenylmethyl]aniline
PubChem CID121264142
Molecular FormulaC21H18Cl2N2
Molecular Weight369.30 g/mol
Exact Mass368.08
IUPAC Name3,4-dichloro-N-[(5-cyclopropyl-2-pyridinyl)-phenylmethyl]aniline
SMILESClc1ccc(NC(c2ccccc2)c2ccc(C3CC3)cn2)cc1Cl
InChIInChI=1S/C21H18Cl2N2/c22-18-10-9-17(12-19(18)23)25-21(15-4-2-1-3-5-15)20-11-8-16(13-24-20)14-6-7-14/h1-5,8-14,21,25H,6-7H2
InChIKeyJUKVVJSXRABLJO-UHFFFAOYSA-N
XLogP6.47
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.30
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(5-cyclopropyl-2-pyridinyl)-phenylmethyl]aniline?
The IUPAC name of 3,4-dichloro-N-[(5-cyclopropyl-2-pyridinyl)-phenylmethyl]aniline (CID 121264142) is 3,4-dichloro-N-[(5-cyclopropyl-2-pyridinyl)-phenylmethyl]aniline.
What is the SMILES notation for 3,4-dichloro-N-[(5-cyclopropyl-2-pyridinyl)-phenylmethyl]aniline?
The canonical SMILES for 3,4-dichloro-N-[(5-cyclopropyl-2-pyridinyl)-phenylmethyl]aniline is Clc1ccc(NC(c2ccccc2)c2ccc(C3CC3)cn2)cc1Cl.
What is the InChIKey of 3,4-dichloro-N-[(5-cyclopropyl-2-pyridinyl)-phenylmethyl]aniline?
The InChIKey is JUKVVJSXRABLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2/c22-18-10-9-17(12-19(18)23)25-21(15-4-2-1-3-5-15)20-11-8-16(13-24-20)14-6-7-14/h1-5,8-14,21,25H,6-7H2.
What are the key properties of 3,4-dichloro-N-[(5-cyclopropyl-2-pyridinyl)-phenylmethyl]aniline?
3,4-dichloro-N-[(5-cyclopropyl-2-pyridinyl)-phenylmethyl]aniline has a molecular weight of 369.30 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(5-cyclopropyl-2-pyridinyl)-phenylmethyl]aniline is sourced from PubChem (CID 121264142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).