2-N-[1-[(2S)-2-(dibenzylamino)propyl]piperidin-4-yl]benzene-1,2-diamine

C28H36N4 — CID 68771029

IUPAC2-N-[1-[(2S)-2-(dibenzylamino)propyl]piperidin-4-yl]benzene-1,2-diamine
SMILESC[C@@H](CN1CCC(Nc2ccccc2N)CC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H36N4/c1-23(20-31-18-16-26(17-19-31)30-28-15-9-8-14-27(28)29)32(21-24-10-4-2-5-11-24)22-25-12-6-3-7-13-25/h2-15,23,26,30H,16-22,29H2,1H3/t23-/m0/s1
InChIKeyHPHKJSGDVNRFKW-QHCPKHFHSA-N
MW428.62 g/mol
LogP5.24
Rot. Bonds9

About 2-N-[1-[(2S)-2-(dibenzylamino)propyl]piperidin-4-yl]benzene-1,2-diamine

2-N-[1-[(2S)-2-(dibenzylamino)propyl]piperidin-4-yl]benzene-1,2-diamine (PubChem CID 68771029) has the molecular formula C28H36N4 and a molecular weight of 428.62 g/mol. Its IUPAC name is 2-N-[1-[(2S)-2-(dibenzylamino)propyl]piperidin-4-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[1-[(2S)-2-(dibenzylamino)propyl]piperidin-4-yl]benzene-1,2-diamine
PubChem CID68771029
Molecular FormulaC28H36N4
Molecular Weight428.62 g/mol
Exact Mass428.29
IUPAC Name2-N-[1-[(2S)-2-(dibenzylamino)propyl]piperidin-4-yl]benzene-1,2-diamine
SMILESC[C@@H](CN1CCC(Nc2ccccc2N)CC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H36N4/c1-23(20-31-18-16-26(17-19-31)30-28-15-9-8-14-27(28)29)32(21-24-10-4-2-5-11-24)22-25-12-6-3-7-13-25/h2-15,23,26,30H,16-22,29H2,1H3/t23-/m0/s1
InChIKeyHPHKJSGDVNRFKW-QHCPKHFHSA-N
XLogP5.24
TPSA44.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-(dibenzylamino)propyl] 4-(2-aminoanilino)piperidine-1-carboxylate
CID 25192544
1-[2-(dibenzylamino)propyl]-N-(4-methoxyphenyl)piperidin-4-amine
CID 68772769
2-(dibenzylamino)propyl (4S)-4-(2-aminoanilino)azepane-1-carboxylate
CID 67177559
1-[2-(dibenzylamino)-3-phenylpropyl]-N-(2-methylsulfanylphenyl)piperidin-4-amine
CID 68721375
N-(2-ethylphenyl)-1-(2-methylpropyl)piperidin-4-amine
CID 103930824
1-[1-[2-(dibenzylamino)propyl]piperidin-4-yl]-1,3-diphenylthiourea
CID 87568572
N-(2-ethylsulfanylphenyl)-1-(2-methylpropyl)piperidin-4-amine
CID 103936271
N-[2-(ethoxymethyl)phenyl]-1-(2-methylpropyl)piperidin-4-amine
CID 103931357
2-N-(1-benzylpiperidin-4-yl)-4-chlorobenzene-1,2-diamine
CID 22922520
2-N-(1-nonan-3-ylpiperidin-4-yl)benzene-1,2-diamine
CID 146238813
1-N-(1-benzylpiperidin-4-yl)-4-fluorobenzene-1,2-diamine
CID 21193065
3-(dibenzylamino)propyl 4-(2-aminoanilino)azepane-1-carboxylate
CID 150345102

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[(2S)-2-(dibenzylamino)propyl]piperidin-4-yl]benzene-1,2-diamine?
The IUPAC name of 2-N-[1-[(2S)-2-(dibenzylamino)propyl]piperidin-4-yl]benzene-1,2-diamine (CID 68771029) is 2-N-[1-[(2S)-2-(dibenzylamino)propyl]piperidin-4-yl]benzene-1,2-diamine.
What is the SMILES notation for 2-N-[1-[(2S)-2-(dibenzylamino)propyl]piperidin-4-yl]benzene-1,2-diamine?
The canonical SMILES for 2-N-[1-[(2S)-2-(dibenzylamino)propyl]piperidin-4-yl]benzene-1,2-diamine is C[C@@H](CN1CCC(Nc2ccccc2N)CC1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-N-[1-[(2S)-2-(dibenzylamino)propyl]piperidin-4-yl]benzene-1,2-diamine?
The InChIKey is HPHKJSGDVNRFKW-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H36N4/c1-23(20-31-18-16-26(17-19-31)30-28-15-9-8-14-27(28)29)32(21-24-10-4-2-5-11-24)22-25-12-6-3-7-13-25/h2-15,23,26,30H,16-22,29H2,1H3/t23-/m0/s1.
What are the key properties of 2-N-[1-[(2S)-2-(dibenzylamino)propyl]piperidin-4-yl]benzene-1,2-diamine?
2-N-[1-[(2S)-2-(dibenzylamino)propyl]piperidin-4-yl]benzene-1,2-diamine has a molecular weight of 428.62 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[(2S)-2-(dibenzylamino)propyl]piperidin-4-yl]benzene-1,2-diamine is sourced from PubChem (CID 68771029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).