2-N-[2-[(2S,6S)-1-[(2S)-heptan-2-yl]-6-methylpiperidin-2-yl]ethyl]benzene-1,2-diamine

C21H37N3 — CID 89109626

IUPAC2-N-[2-[(2S,6S)-1-[(2S)-heptan-2-yl]-6-methylpiperidin-2-yl]ethyl]benzene-1,2-diamine
SMILESCCCCC[C@H](C)N1[C@H](CCNc2ccccc2N)CCC[C@@H]1C
InChIInChI=1S/C21H37N3/c1-4-5-6-10-17(2)24-18(3)11-9-12-19(24)15-16-23-21-14-8-7-13-20(21)22/h7-8,13-14,17-19,23H,4-6,9-12,15-16,22H2,1-3H3/t17-,18-,19-/m0/s1
InChIKeyUAJOQYIWEITRCN-FHWLQOOXSA-N
MW331.55 g/mol
LogP5.28
Rot. Bonds9

About 2-N-[2-[(2S,6S)-1-[(2S)-heptan-2-yl]-6-methylpiperidin-2-yl]ethyl]benzene-1,2-diamine

2-N-[2-[(2S,6S)-1-[(2S)-heptan-2-yl]-6-methylpiperidin-2-yl]ethyl]benzene-1,2-diamine (PubChem CID 89109626) has the molecular formula C21H37N3 and a molecular weight of 331.55 g/mol. Its IUPAC name is 2-N-[2-[(2S,6S)-1-[(2S)-heptan-2-yl]-6-methylpiperidin-2-yl]ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[2-[(2S,6S)-1-[(2S)-heptan-2-yl]-6-methylpiperidin-2-yl]ethyl]benzene-1,2-diamine
PubChem CID89109626
Molecular FormulaC21H37N3
Molecular Weight331.55 g/mol
Exact Mass331.30
IUPAC Name2-N-[2-[(2S,6S)-1-[(2S)-heptan-2-yl]-6-methylpiperidin-2-yl]ethyl]benzene-1,2-diamine
SMILESCCCCC[C@H](C)N1[C@H](CCNc2ccccc2N)CCC[C@@H]1C
InChIInChI=1S/C21H37N3/c1-4-5-6-10-17(2)24-18(3)11-9-12-19(24)15-16-23-21-14-8-7-13-20(21)22/h7-8,13-14,17-19,23H,4-6,9-12,15-16,22H2,1-3H3/t17-,18-,19-/m0/s1
InChIKeyUAJOQYIWEITRCN-FHWLQOOXSA-N
XLogP5.28
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.55
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-N-[2-[(2S,6S)-1-[(2S)-heptan-2-yl]-6-methylpiperidin-2-yl]ethyl]benzene-1,2-diamine?
The IUPAC name of 2-N-[2-[(2S,6S)-1-[(2S)-heptan-2-yl]-6-methylpiperidin-2-yl]ethyl]benzene-1,2-diamine (CID 89109626) is 2-N-[2-[(2S,6S)-1-[(2S)-heptan-2-yl]-6-methylpiperidin-2-yl]ethyl]benzene-1,2-diamine.
What is the SMILES notation for 2-N-[2-[(2S,6S)-1-[(2S)-heptan-2-yl]-6-methylpiperidin-2-yl]ethyl]benzene-1,2-diamine?
The canonical SMILES for 2-N-[2-[(2S,6S)-1-[(2S)-heptan-2-yl]-6-methylpiperidin-2-yl]ethyl]benzene-1,2-diamine is CCCCC[C@H](C)N1[C@H](CCNc2ccccc2N)CCC[C@@H]1C.
What is the InChIKey of 2-N-[2-[(2S,6S)-1-[(2S)-heptan-2-yl]-6-methylpiperidin-2-yl]ethyl]benzene-1,2-diamine?
The InChIKey is UAJOQYIWEITRCN-FHWLQOOXSA-N. The full InChI is InChI=1S/C21H37N3/c1-4-5-6-10-17(2)24-18(3)11-9-12-19(24)15-16-23-21-14-8-7-13-20(21)22/h7-8,13-14,17-19,23H,4-6,9-12,15-16,22H2,1-3H3/t17-,18-,19-/m0/s1.
What are the key properties of 2-N-[2-[(2S,6S)-1-[(2S)-heptan-2-yl]-6-methylpiperidin-2-yl]ethyl]benzene-1,2-diamine?
2-N-[2-[(2S,6S)-1-[(2S)-heptan-2-yl]-6-methylpiperidin-2-yl]ethyl]benzene-1,2-diamine has a molecular weight of 331.55 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-[(2S,6S)-1-[(2S)-heptan-2-yl]-6-methylpiperidin-2-yl]ethyl]benzene-1,2-diamine is sourced from PubChem (CID 89109626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).