1-N,2-N-bis[3-(2-methylpyrrolidin-1-yl)propyl]cyclohexa-2,4-diene-1,2-diamine

C22H40N4 — CID 143268126

IUPAC1-N,2-N-bis[3-(2-methylpyrrolidin-1-yl)propyl]cyclohexa-2,4-diene-1,2-diamine
SMILESCC1CCCN1CCCNC1=CC=CCC1NCCCN1CCCC1C
InChIInChI=1S/C22H40N4/c1-19-9-5-15-25(19)17-7-13-23-21-11-3-4-12-22(21)24-14-8-18-26-16-6-10-20(26)2/h3-4,11,19-20,22-24H,5-10,12-18H2,1-2H3
InChIKeyCHPVPDKMDNANHO-UHFFFAOYSA-N
MW360.59 g/mol
LogP3.13
Rot. Bonds10

About 1-N,2-N-bis[3-(2-methylpyrrolidin-1-yl)propyl]cyclohexa-2,4-diene-1,2-diamine

1-N,2-N-bis[3-(2-methylpyrrolidin-1-yl)propyl]cyclohexa-2,4-diene-1,2-diamine (PubChem CID 143268126) has the molecular formula C22H40N4 and a molecular weight of 360.59 g/mol. Its IUPAC name is 1-N,2-N-bis[3-(2-methylpyrrolidin-1-yl)propyl]cyclohexa-2,4-diene-1,2-diamine.

Molecular Properties

Compound Name1-N,2-N-bis[3-(2-methylpyrrolidin-1-yl)propyl]cyclohexa-2,4-diene-1,2-diamine
PubChem CID143268126
Molecular FormulaC22H40N4
Molecular Weight360.59 g/mol
Exact Mass360.33
IUPAC Name1-N,2-N-bis[3-(2-methylpyrrolidin-1-yl)propyl]cyclohexa-2,4-diene-1,2-diamine
SMILESCC1CCCN1CCCNC1=CC=CCC1NCCCN1CCCC1C
InChIInChI=1S/C22H40N4/c1-19-9-5-15-25(19)17-7-13-23-21-11-3-4-12-22(21)24-14-8-18-26-16-6-10-20(26)2/h3-4,11,19-20,22-24H,5-10,12-18H2,1-2H3
InChIKeyCHPVPDKMDNANHO-UHFFFAOYSA-N
XLogP3.13
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.59
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis[3-(2-methylpyrrolidin-1-yl)propyl]cyclohexa-2,4-diene-1,2-diamine?
The IUPAC name of 1-N,2-N-bis[3-(2-methylpyrrolidin-1-yl)propyl]cyclohexa-2,4-diene-1,2-diamine (CID 143268126) is 1-N,2-N-bis[3-(2-methylpyrrolidin-1-yl)propyl]cyclohexa-2,4-diene-1,2-diamine.
What is the SMILES notation for 1-N,2-N-bis[3-(2-methylpyrrolidin-1-yl)propyl]cyclohexa-2,4-diene-1,2-diamine?
The canonical SMILES for 1-N,2-N-bis[3-(2-methylpyrrolidin-1-yl)propyl]cyclohexa-2,4-diene-1,2-diamine is CC1CCCN1CCCNC1=CC=CCC1NCCCN1CCCC1C.
What is the InChIKey of 1-N,2-N-bis[3-(2-methylpyrrolidin-1-yl)propyl]cyclohexa-2,4-diene-1,2-diamine?
The InChIKey is CHPVPDKMDNANHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4/c1-19-9-5-15-25(19)17-7-13-23-21-11-3-4-12-22(21)24-14-8-18-26-16-6-10-20(26)2/h3-4,11,19-20,22-24H,5-10,12-18H2,1-2H3.
What are the key properties of 1-N,2-N-bis[3-(2-methylpyrrolidin-1-yl)propyl]cyclohexa-2,4-diene-1,2-diamine?
1-N,2-N-bis[3-(2-methylpyrrolidin-1-yl)propyl]cyclohexa-2,4-diene-1,2-diamine has a molecular weight of 360.59 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis[3-(2-methylpyrrolidin-1-yl)propyl]cyclohexa-2,4-diene-1,2-diamine is sourced from PubChem (CID 143268126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).