N-[4-(4-methylpiperazin-1-yl)butyl]chrysen-6-amine

C27H31N3 — CID 52944541

IUPACN-[4-(4-methylpiperazin-1-yl)butyl]chrysen-6-amine
SMILESCN1CCN(CCCCNc2cc3c4ccccc4ccc3c3ccccc23)CC1
InChIInChI=1S/C27H31N3/c1-29-16-18-30(19-17-29)15-7-6-14-28-27-20-26-22-9-3-2-8-21(22)12-13-24(26)23-10-4-5-11-25(23)27/h2-5,8-13,20,28H,6-7,14-19H2,1H3
InChIKeyLUVSMAUFVHXTJT-UHFFFAOYSA-N
MW397.57 g/mol
LogP5.59
Rot. Bonds6

About N-[4-(4-methylpiperazin-1-yl)butyl]chrysen-6-amine

N-[4-(4-methylpiperazin-1-yl)butyl]chrysen-6-amine (PubChem CID 52944541) has the molecular formula C27H31N3 and a molecular weight of 397.57 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)butyl]chrysen-6-amine.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)butyl]chrysen-6-amine
PubChem CID52944541
Molecular FormulaC27H31N3
Molecular Weight397.57 g/mol
Exact Mass397.25
IUPAC NameN-[4-(4-methylpiperazin-1-yl)butyl]chrysen-6-amine
SMILESCN1CCN(CCCCNc2cc3c4ccccc4ccc3c3ccccc23)CC1
InChIInChI=1S/C27H31N3/c1-29-16-18-30(19-17-29)15-7-6-14-28-27-20-26-22-9-3-2-8-21(22)12-13-24(26)23-10-4-5-11-25(23)27/h2-5,8-13,20,28H,6-7,14-19H2,1H3
InChIKeyLUVSMAUFVHXTJT-UHFFFAOYSA-N
XLogP5.59
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.57
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)butyl]chrysen-6-amine?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)butyl]chrysen-6-amine (CID 52944541) is N-[4-(4-methylpiperazin-1-yl)butyl]chrysen-6-amine.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)butyl]chrysen-6-amine?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)butyl]chrysen-6-amine is CN1CCN(CCCCNc2cc3c4ccccc4ccc3c3ccccc23)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)butyl]chrysen-6-amine?
The InChIKey is LUVSMAUFVHXTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3/c1-29-16-18-30(19-17-29)15-7-6-14-28-27-20-26-22-9-3-2-8-21(22)12-13-24(26)23-10-4-5-11-25(23)27/h2-5,8-13,20,28H,6-7,14-19H2,1H3.
What are the key properties of N-[4-(4-methylpiperazin-1-yl)butyl]chrysen-6-amine?
N-[4-(4-methylpiperazin-1-yl)butyl]chrysen-6-amine has a molecular weight of 397.57 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)butyl]chrysen-6-amine is sourced from PubChem (CID 52944541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).