1-N-pentyl-3-[(pyridin-2-ylamino)methyl]benzene-1,2-diamine

C17H24N4 — CID 70521253

IUPAC1-N-pentyl-3-[(pyridin-2-ylamino)methyl]benzene-1,2-diamine
SMILESCCCCCNc1cccc(CNc2ccccn2)c1N
InChIInChI=1S/C17H24N4/c1-2-3-5-11-19-15-9-7-8-14(17(15)18)13-21-16-10-4-6-12-20-16/h4,6-10,12,19H,2-3,5,11,13,18H2,1H3,(H,20,21)
InChIKeyCQKCVFTXOISABM-UHFFFAOYSA-N
MW284.41 g/mol
LogP3.88
Rot. Bonds8

About 1-N-pentyl-3-[(pyridin-2-ylamino)methyl]benzene-1,2-diamine

1-N-pentyl-3-[(pyridin-2-ylamino)methyl]benzene-1,2-diamine (PubChem CID 70521253) has the molecular formula C17H24N4 and a molecular weight of 284.41 g/mol. Its IUPAC name is 1-N-pentyl-3-[(pyridin-2-ylamino)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-pentyl-3-[(pyridin-2-ylamino)methyl]benzene-1,2-diamine
PubChem CID70521253
Molecular FormulaC17H24N4
Molecular Weight284.41 g/mol
Exact Mass284.20
IUPAC Name1-N-pentyl-3-[(pyridin-2-ylamino)methyl]benzene-1,2-diamine
SMILESCCCCCNc1cccc(CNc2ccccn2)c1N
InChIInChI=1S/C17H24N4/c1-2-3-5-11-19-15-9-7-8-14(17(15)18)13-21-16-10-4-6-12-20-16/h4,6-10,12,19H,2-3,5,11,13,18H2,1H3,(H,20,21)
InChIKeyCQKCVFTXOISABM-UHFFFAOYSA-N
XLogP3.88
TPSA62.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-pentyl-3-[(pyridin-2-ylamino)methyl]benzene-1,2-diamine?
The IUPAC name of 1-N-pentyl-3-[(pyridin-2-ylamino)methyl]benzene-1,2-diamine (CID 70521253) is 1-N-pentyl-3-[(pyridin-2-ylamino)methyl]benzene-1,2-diamine.
What is the SMILES notation for 1-N-pentyl-3-[(pyridin-2-ylamino)methyl]benzene-1,2-diamine?
The canonical SMILES for 1-N-pentyl-3-[(pyridin-2-ylamino)methyl]benzene-1,2-diamine is CCCCCNc1cccc(CNc2ccccn2)c1N.
What is the InChIKey of 1-N-pentyl-3-[(pyridin-2-ylamino)methyl]benzene-1,2-diamine?
The InChIKey is CQKCVFTXOISABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4/c1-2-3-5-11-19-15-9-7-8-14(17(15)18)13-21-16-10-4-6-12-20-16/h4,6-10,12,19H,2-3,5,11,13,18H2,1H3,(H,20,21).
What are the key properties of 1-N-pentyl-3-[(pyridin-2-ylamino)methyl]benzene-1,2-diamine?
1-N-pentyl-3-[(pyridin-2-ylamino)methyl]benzene-1,2-diamine has a molecular weight of 284.41 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-pentyl-3-[(pyridin-2-ylamino)methyl]benzene-1,2-diamine is sourced from PubChem (CID 70521253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).