1-N,2-N-bis[(6-chloro-3-pyridinyl)methyl]benzene-1,2-diamine

C18H16Cl2N4 — CID 1087800

IUPAC1-N,2-N-bis[(6-chloro-3-pyridinyl)methyl]benzene-1,2-diamine
SMILESClc1ccc(CNc2ccccc2NCc2ccc(Cl)nc2)cn1
InChIInChI=1S/C18H16Cl2N4/c19-17-7-5-13(11-23-17)9-21-15-3-1-2-4-16(15)22-10-14-6-8-18(20)24-12-14/h1-8,11-12,21-22H,9-10H2
InChIKeyDRFXHNYVEBZSSE-UHFFFAOYSA-N
MW359.26 g/mol
LogP5.01
Rot. Bonds6

About 1-N,2-N-bis[(6-chloro-3-pyridinyl)methyl]benzene-1,2-diamine

1-N,2-N-bis[(6-chloro-3-pyridinyl)methyl]benzene-1,2-diamine (PubChem CID 1087800) has the molecular formula C18H16Cl2N4 and a molecular weight of 359.26 g/mol. Its IUPAC name is 1-N,2-N-bis[(6-chloro-3-pyridinyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name1-N,2-N-bis[(6-chloro-3-pyridinyl)methyl]benzene-1,2-diamine
PubChem CID1087800
Molecular FormulaC18H16Cl2N4
Molecular Weight359.26 g/mol
Exact Mass358.08
IUPAC Name1-N,2-N-bis[(6-chloro-3-pyridinyl)methyl]benzene-1,2-diamine
SMILESClc1ccc(CNc2ccccc2NCc2ccc(Cl)nc2)cn1
InChIInChI=1S/C18H16Cl2N4/c19-17-7-5-13(11-23-17)9-21-15-3-1-2-4-16(15)22-10-14-6-8-18(20)24-12-14/h1-8,11-12,21-22H,9-10H2
InChIKeyDRFXHNYVEBZSSE-UHFFFAOYSA-N
XLogP5.01
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.26
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-N-[(pyridin-3-yl)methyl]aniline
CID 2804511
4-chloro-N-(pyridin-3-ylmethyl)aniline
CID 2804545
N-[(3-Chloropyridin-2-yl)methyl]-N-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 25177627
4-(4-chlorophenyl)-N-[(E)-4-pyridinylmethylidene]-1-piperazinamine
CID 6861891
N-[(2S)-2-amino-3-(2,3-dihydro-1H-indol-3-yl)propyl]-6-chloro-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-amine
CID 23646975
1-[(6-Chloro-3-pyridinyl)methyl]-4-phenylpiperazine
CID 1473522
N'-butyl-N-(4-chlorophenyl)-3-pyridinecarboximidamide
CID 3758243
1,4-Bis(3-pyridylaminomethyl)benzene
CID 58757229
N'-[(5-chloro-2-pyridinyl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine
CID 135314326
N-((6-chloro-3-pyridinyl)methyl)-1,2-ethane-diamine
CID 10997737
1-(2-(2-Chlorophenyl)-1-(pyridin-3-yl)ethyl)piperazine
CID 44414800
7-chloro-N-[3-(4-ethylpiperazin-1-yl)propyl]quinolin-4-amine;hydrochloride
CID 44531448

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis[(6-chloro-3-pyridinyl)methyl]benzene-1,2-diamine?
The IUPAC name of 1-N,2-N-bis[(6-chloro-3-pyridinyl)methyl]benzene-1,2-diamine (CID 1087800) is 1-N,2-N-bis[(6-chloro-3-pyridinyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 1-N,2-N-bis[(6-chloro-3-pyridinyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 1-N,2-N-bis[(6-chloro-3-pyridinyl)methyl]benzene-1,2-diamine is Clc1ccc(CNc2ccccc2NCc2ccc(Cl)nc2)cn1.
What is the InChIKey of 1-N,2-N-bis[(6-chloro-3-pyridinyl)methyl]benzene-1,2-diamine?
The InChIKey is DRFXHNYVEBZSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4/c19-17-7-5-13(11-23-17)9-21-15-3-1-2-4-16(15)22-10-14-6-8-18(20)24-12-14/h1-8,11-12,21-22H,9-10H2.
What are the key properties of 1-N,2-N-bis[(6-chloro-3-pyridinyl)methyl]benzene-1,2-diamine?
1-N,2-N-bis[(6-chloro-3-pyridinyl)methyl]benzene-1,2-diamine has a molecular weight of 359.26 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis[(6-chloro-3-pyridinyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 1087800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).