N,N'-bis[1-(4-aminophenyl)pyrrolidin-3-yl]butane-1,4-diamine

C24H36N6 — CID 20817991

IUPACN,N'-bis[1-(4-aminophenyl)pyrrolidin-3-yl]butane-1,4-diamine
SMILESNc1ccc(N2CCC(NCCCCNC3CCN(c4ccc(N)cc4)C3)C2)cc1
InChIInChI=1S/C24H36N6/c25-19-3-7-23(8-4-19)29-15-11-21(17-29)27-13-1-2-14-28-22-12-16-30(18-22)24-9-5-20(26)6-10-24/h3-10,21-22,27-28H,1-2,11-18,25-26H2
InChIKeyCCGARGNRKPRSBY-UHFFFAOYSA-N
MW408.59 g/mol
LogP2.67
Rot. Bonds9

About N,N'-bis[1-(4-aminophenyl)pyrrolidin-3-yl]butane-1,4-diamine

N,N'-bis[1-(4-aminophenyl)pyrrolidin-3-yl]butane-1,4-diamine (PubChem CID 20817991) has the molecular formula C24H36N6 and a molecular weight of 408.59 g/mol. Its IUPAC name is N,N'-bis[1-(4-aminophenyl)pyrrolidin-3-yl]butane-1,4-diamine.

Molecular Properties

Compound NameN,N'-bis[1-(4-aminophenyl)pyrrolidin-3-yl]butane-1,4-diamine
PubChem CID20817991
Molecular FormulaC24H36N6
Molecular Weight408.59 g/mol
Exact Mass408.30
IUPAC NameN,N'-bis[1-(4-aminophenyl)pyrrolidin-3-yl]butane-1,4-diamine
SMILESNc1ccc(N2CCC(NCCCCNC3CCN(c4ccc(N)cc4)C3)C2)cc1
InChIInChI=1S/C24H36N6/c25-19-3-7-23(8-4-19)29-15-11-21(17-29)27-13-1-2-14-28-22-12-16-30(18-22)24-9-5-20(26)6-10-24/h3-10,21-22,27-28H,1-2,11-18,25-26H2
InChIKeyCCGARGNRKPRSBY-UHFFFAOYSA-N
XLogP2.67
TPSA82.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', '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 N,N'-bis[1-(4-aminophenyl)pyrrolidin-3-yl]butane-1,4-diamine?
The IUPAC name of N,N'-bis[1-(4-aminophenyl)pyrrolidin-3-yl]butane-1,4-diamine (CID 20817991) is N,N'-bis[1-(4-aminophenyl)pyrrolidin-3-yl]butane-1,4-diamine.
What is the SMILES notation for N,N'-bis[1-(4-aminophenyl)pyrrolidin-3-yl]butane-1,4-diamine?
The canonical SMILES for N,N'-bis[1-(4-aminophenyl)pyrrolidin-3-yl]butane-1,4-diamine is Nc1ccc(N2CCC(NCCCCNC3CCN(c4ccc(N)cc4)C3)C2)cc1.
What is the InChIKey of N,N'-bis[1-(4-aminophenyl)pyrrolidin-3-yl]butane-1,4-diamine?
The InChIKey is CCGARGNRKPRSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6/c25-19-3-7-23(8-4-19)29-15-11-21(17-29)27-13-1-2-14-28-22-12-16-30(18-22)24-9-5-20(26)6-10-24/h3-10,21-22,27-28H,1-2,11-18,25-26H2.
What are the key properties of N,N'-bis[1-(4-aminophenyl)pyrrolidin-3-yl]butane-1,4-diamine?
N,N'-bis[1-(4-aminophenyl)pyrrolidin-3-yl]butane-1,4-diamine has a molecular weight of 408.59 g/mol, XLogP of 2.67, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[1-(4-aminophenyl)pyrrolidin-3-yl]butane-1,4-diamine is sourced from PubChem (CID 20817991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).