2-N-(1-nonan-3-ylpiperidin-4-yl)benzene-1,2-diamine

C20H35N3 — CID 146238813

IUPAC2-N-(1-nonan-3-ylpiperidin-4-yl)benzene-1,2-diamine
SMILESCCCCCCC(CC)N1CCC(Nc2ccccc2N)CC1
InChIInChI=1S/C20H35N3/c1-3-5-6-7-10-18(4-2)23-15-13-17(14-16-23)22-20-12-9-8-11-19(20)21/h8-9,11-12,17-18,22H,3-7,10,13-16,21H2,1-2H3
InChIKeyJPOKDRBSHGSDCM-UHFFFAOYSA-N
MW317.52 g/mol
LogP4.89
Rot. Bonds9

About 2-N-(1-nonan-3-ylpiperidin-4-yl)benzene-1,2-diamine

2-N-(1-nonan-3-ylpiperidin-4-yl)benzene-1,2-diamine (PubChem CID 146238813) has the molecular formula C20H35N3 and a molecular weight of 317.52 g/mol. Its IUPAC name is 2-N-(1-nonan-3-ylpiperidin-4-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(1-nonan-3-ylpiperidin-4-yl)benzene-1,2-diamine
PubChem CID146238813
Molecular FormulaC20H35N3
Molecular Weight317.52 g/mol
Exact Mass317.28
IUPAC Name2-N-(1-nonan-3-ylpiperidin-4-yl)benzene-1,2-diamine
SMILESCCCCCCC(CC)N1CCC(Nc2ccccc2N)CC1
InChIInChI=1S/C20H35N3/c1-3-5-6-7-10-18(4-2)23-15-13-17(14-16-23)22-20-12-9-8-11-19(20)21/h8-9,11-12,17-18,22H,3-7,10,13-16,21H2,1-2H3
InChIKeyJPOKDRBSHGSDCM-UHFFFAOYSA-N
XLogP4.89
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.52
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_D(2)', 'substructure': 'N/A'}, {'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 2-N-(1-nonan-3-ylpiperidin-4-yl)benzene-1,2-diamine?
The IUPAC name of 2-N-(1-nonan-3-ylpiperidin-4-yl)benzene-1,2-diamine (CID 146238813) is 2-N-(1-nonan-3-ylpiperidin-4-yl)benzene-1,2-diamine.
What is the SMILES notation for 2-N-(1-nonan-3-ylpiperidin-4-yl)benzene-1,2-diamine?
The canonical SMILES for 2-N-(1-nonan-3-ylpiperidin-4-yl)benzene-1,2-diamine is CCCCCCC(CC)N1CCC(Nc2ccccc2N)CC1.
What is the InChIKey of 2-N-(1-nonan-3-ylpiperidin-4-yl)benzene-1,2-diamine?
The InChIKey is JPOKDRBSHGSDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3/c1-3-5-6-7-10-18(4-2)23-15-13-17(14-16-23)22-20-12-9-8-11-19(20)21/h8-9,11-12,17-18,22H,3-7,10,13-16,21H2,1-2H3.
What are the key properties of 2-N-(1-nonan-3-ylpiperidin-4-yl)benzene-1,2-diamine?
2-N-(1-nonan-3-ylpiperidin-4-yl)benzene-1,2-diamine has a molecular weight of 317.52 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-nonan-3-ylpiperidin-4-yl)benzene-1,2-diamine is sourced from PubChem (CID 146238813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).